MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
(1/2,0,0)' + set click here to show and hide
5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x+1/2,y+1/2,-z,-1	{ 2'₀₁₀ \| 1/2 1/2 0 }
7	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
8	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Reference: V.Yu. Pomjakushin, D.V. Sheptyakov, K. Conder, E.V. Pomjakushina, A.M. Balagurov, Phys Rev B (2007) 76 054410
DOI: 10.1103/PhysRevB.75.054410
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector(s):
k1 (0, 0, 1/2)
k2 (1/2, 0, 1/2)

Transition Temperature: 160 K
Experiment Temperature: 15 K

Lattice parameters of the magnetic unit cell:
10.88484 7.68228 10.88982 90.00000 90.00000 90.00000
Transformation from parent structure: (2c,b,-2a;0,0,1/2)
    [View matrix form]

BNS Magnetic Space Group: P_a2₁/m (#11.55) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m1' (5.2.13)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Magnetic atoms:

Label	Atom type	x	z	Occupancy	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Mn1_1	Mn	0.00000	0.00000	1.00000	4	M_x,M_y,M_z	-0.36	0.36
Mn1_2	Mn	0.00000	0.50000	1.00000	4	M_x,M_y,M_z	-0.36	0.36
Mn1_3	Mn	0.75000	0.75000	1.00000	8	M_x,M_y,M_z	0.29	0.29

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1_1	La	0.25128	0.25000	-0.01720	0.35000	4
La1_2	La	0.25128	0.25000	0.48280	0.35000	4
La1_3	La	0.49872	0.25000	0.73280	0.35000	4
La1_4	La	0.49872	0.25000	0.23280	0.35000	4
Pr1_1	Pr	0.25128	0.25000	-0.01720	0.35000	4
Pr1_2	Pr	0.25128	0.25000	0.48280	0.35000	4
Pr1_3	Pr	0.49872	0.25000	0.73280	0.35000	4
Pr1_4	Pr	0.49872	0.25000	0.23280	0.35000	4
Ca1_1	Ca	0.25128	0.25000	-0.01720	0.30000	4
Ca1_2	Ca	0.25128	0.25000	0.48280	0.30000	4
Ca1_3	Ca	0.49872	0.25000	0.73280	0.30000	4
Ca1_4	Ca	0.49872	0.25000	0.23280	0.30000	4
O1_1	O	0.28801	0.25000	0.75538	1.00000	4
O1_2	O	0.28801	0.25000	0.25538	1.00000	4
O1_3	O	0.46199	0.25000	0.50538	1.00000	4
O1_4	O	0.46199	0.25000	0.00538	1.00000	4
O2_1	O	0.10747	0.03120	0.86396	1.00000	8
O2_2	O	0.10747	0.03120	0.36396	1.00000	8
O2_3	O	0.64253	0.46880	0.61396	1.00000	8
O2_4	O	0.64253	0.46880	0.11396	1.00000	8

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.00000	-0.36000	0.00000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	0.00000	-0.36000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.00000	0.00000	-m_x,-m_y,-m_z	0.00000	0.36000	0.00000
4	0.50000	0.50000	0.00000	m_x,-m_y,m_z	0.00000	0.36000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	0.00000	-0.36000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.00000	-0.36000	0.00000
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.00000	0.50000	-m_x,-m_y,-m_z	0.00000	0.36000	0.00000
4	0.50000	0.50000	0.50000	m_x,-m_y,m_z	0.00000	0.36000	0.00000

Set of atoms in the unit cell related by symmetry with the magnetic atom Mn1_3:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.75000	0.00000	0.75000	m_x,m_y,m_z	0.00000	0.29000	0.00000
2	0.25000	0.50000	0.25000	-m_x,m_y,-m_z	0.00000	0.29000	0.00000
3	0.25000	0.00000	0.25000	m_x,m_y,m_z	0.00000	0.29000	0.00000
4	0.75000	0.50000	0.75000	-m_x,m_y,-m_z	0.00000	0.29000	0.00000
(1/2,0,0)' + set click here to show and hide
5	0.25000	0.00000	0.75000	-m_x,-m_y,-m_z	0.00000	-0.29000	0.00000
6	0.75000	0.50000	0.25000	m_x,-m_y,m_z	0.00000	-0.29000	0.00000
7	0.75000	0.00000	0.25000	-m_x,-m_y,-m_z	0.00000	-0.29000	0.00000
8	0.25000	0.50000	0.75000	m_x,-m_y,m_z	0.00000	-0.29000	0.00000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom La1_1:

Atom	x	y	z
1	0.25128	0.25000	0.98280
2	0.74872	0.75000	0.01720
(1/2,0,0)' + set click here to show and hide
3	0.75128	0.25000	0.98280
4	0.24872	0.75000	0.01720

Set of atoms in the unit cell related by symmetry with the atom La1_2:

Atom	x	y	z
1	0.25128	0.25000	0.48280
2	0.74872	0.75000	0.51720
(1/2,0,0)' + set click here to show and hide
3	0.75128	0.25000	0.48280
4	0.24872	0.75000	0.51720

Set of atoms in the unit cell related by symmetry with the atom La1_3:

Atom	x	y	z
1	0.49872	0.25000	0.73280
2	0.50128	0.75000	0.26720
(1/2,0,0)' + set click here to show and hide
3	0.99872	0.25000	0.73280
4	0.00128	0.75000	0.26720

Set of atoms in the unit cell related by symmetry with the atom La1_4:

Atom	x	y	z
1	0.49872	0.25000	0.23280
2	0.50128	0.75000	0.76720
(1/2,0,0)' + set click here to show and hide
3	0.99872	0.25000	0.23280
4	0.00128	0.75000	0.76720

Set of atoms in the unit cell related by symmetry with the atom Pr1_1:

Atom	x	y	z
1	0.25128	0.25000	0.98280
2	0.74872	0.75000	0.01720
(1/2,0,0)' + set click here to show and hide
3	0.75128	0.25000	0.98280
4	0.24872	0.75000	0.01720

Set of atoms in the unit cell related by symmetry with the atom Pr1_2:

Atom	x	y	z
1	0.25128	0.25000	0.48280
2	0.74872	0.75000	0.51720
(1/2,0,0)' + set click here to show and hide
3	0.75128	0.25000	0.48280
4	0.24872	0.75000	0.51720

Set of atoms in the unit cell related by symmetry with the atom Pr1_3:

Atom	x	y	z
1	0.49872	0.25000	0.73280
2	0.50128	0.75000	0.26720
(1/2,0,0)' + set click here to show and hide
3	0.99872	0.25000	0.73280
4	0.00128	0.75000	0.26720

Set of atoms in the unit cell related by symmetry with the atom Pr1_4:

Atom	x	y	z
1	0.49872	0.25000	0.23280
2	0.50128	0.75000	0.76720
(1/2,0,0)' + set click here to show and hide
3	0.99872	0.25000	0.23280
4	0.00128	0.75000	0.76720

Set of atoms in the unit cell related by symmetry with the atom Ca1_1:

Atom	x	y	z
1	0.25128	0.25000	0.98280
2	0.74872	0.75000	0.01720
(1/2,0,0)' + set click here to show and hide
3	0.75128	0.25000	0.98280
4	0.24872	0.75000	0.01720

Set of atoms in the unit cell related by symmetry with the atom Ca1_2:

Atom	x	y	z
1	0.25128	0.25000	0.48280
2	0.74872	0.75000	0.51720
(1/2,0,0)' + set click here to show and hide
3	0.75128	0.25000	0.48280
4	0.24872	0.75000	0.51720

Set of atoms in the unit cell related by symmetry with the atom Ca1_3:

Atom	x	y	z
1	0.49872	0.25000	0.73280
2	0.50128	0.75000	0.26720
(1/2,0,0)' + set click here to show and hide
3	0.99872	0.25000	0.73280
4	0.00128	0.75000	0.26720

Set of atoms in the unit cell related by symmetry with the atom Ca1_4:

Atom	x	y	z
1	0.49872	0.25000	0.23280
2	0.50128	0.75000	0.76720
(1/2,0,0)' + set click here to show and hide
3	0.99872	0.25000	0.23280
4	0.00128	0.75000	0.76720

Set of atoms in the unit cell related by symmetry with the atom O1_1:

Atom	x	y	z
1	0.28801	0.25000	0.75538
2	0.71199	0.75000	0.24462
(1/2,0,0)' + set click here to show and hide
3	0.78801	0.25000	0.75538
4	0.21199	0.75000	0.24462

Set of atoms in the unit cell related by symmetry with the atom O1_2:

Atom	x	y	z
1	0.28801	0.25000	0.25538
2	0.71199	0.75000	0.74462
(1/2,0,0)' + set click here to show and hide
3	0.78801	0.25000	0.25538
4	0.21199	0.75000	0.74462

Set of atoms in the unit cell related by symmetry with the atom O1_3:

Atom	x	y	z
1	0.46199	0.25000	0.50538
2	0.53801	0.75000	0.49462
(1/2,0,0)' + set click here to show and hide
3	0.96199	0.25000	0.50538
4	0.03801	0.75000	0.49462

Set of atoms in the unit cell related by symmetry with the atom O1_4:

Atom	x	y	z
1	0.46199	0.25000	0.00538
2	0.53801	0.75000	0.99462
(1/2,0,0)' + set click here to show and hide
3	0.96199	0.25000	0.00538
4	0.03801	0.75000	0.99462

Set of atoms in the unit cell related by symmetry with the atom O2_1:

Atom	x	y	z
1	0.10747	0.03120	0.86396
2	0.89253	0.53120	0.13604
3	0.89253	0.96880	0.13604
4	0.10747	0.46880	0.86396
(1/2,0,0)' + set click here to show and hide
5	0.60747	0.03120	0.86396
6	0.39253	0.53120	0.13604
7	0.39253	0.96880	0.13604
8	0.60747	0.46880	0.86396

Set of atoms in the unit cell related by symmetry with the atom O2_2:

Atom	x	y	z
1	0.10747	0.03120	0.36396
2	0.89253	0.53120	0.63604
3	0.89253	0.96880	0.63604
4	0.10747	0.46880	0.36396
(1/2,0,0)' + set click here to show and hide
5	0.60747	0.03120	0.36396
6	0.39253	0.53120	0.63604
7	0.39253	0.96880	0.63604
8	0.60747	0.46880	0.36396

Set of atoms in the unit cell related by symmetry with the atom O2_3:

Atom	x	y	z
1	0.64253	0.46880	0.61396
2	0.35747	0.96880	0.38604
3	0.35747	0.53120	0.38604
4	0.64253	0.03120	0.61396
(1/2,0,0)' + set click here to show and hide
5	0.14253	0.46880	0.61396
6	0.85747	0.96880	0.38604
7	0.85747	0.53120	0.38604
8	0.14253	0.03120	0.61396

Set of atoms in the unit cell related by symmetry with the atom O2_4:

Atom	x	y	z
1	0.64253	0.46880	0.11396
2	0.35747	0.96880	0.88604
3	0.35747	0.53120	0.88604
4	0.64253	0.03120	0.11396
(1/2,0,0)' + set click here to show and hide
5	0.14253	0.46880	0.11396
6	0.85747	0.96880	0.88604
7	0.85747	0.53120	0.88604
8	0.14253	0.03120	0.11396

[Hide]

Label	Atom type	x	z	Multiplicity	Symmetry constraints on M	M_y	\|M\|
Mn1_1	Mn	0.00000	0.00000	4	M_x,M_y,M_z	-0.36	0.36
Mn1_2	Mn	0.00000	0.50000	4	M_x,M_y,M_z	-0.36	0.36
Mn1_3	Mn	0.75000	0.75000	8	M_x,M_y,M_z	0.29	0.29

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mZ1	2	2	special	primary	3
mU2-U3-	2	2	general	primary	6

Comments:

NPD
Collinear AFM
This is one of two coexisting phases. AFM along b. For the coexisting FM phase see #0.1055
This sample contained the natural oxygen isotope O(16) while the magnetic structures of the two coexisting phases for a sample with the oxygen isotope O(18) are described under entries 0.1056 and 2.110
The magnetic moments are effective values, calculated under the assumption that the magnetic phase occupies the entire sample volume. However, as shown in the paper, the AFM and FM phases are phase-separated, with magnetic moment sizes of M_{AFM} = 2.26 mu_B and M_{FM} = 3.57 mu_B throughout the phase diagram of (La_{1−y}Pr_y){0.7}Ca{0.3}MnO_3, while the phase volumes are redistributed in sync.
The definition of the pseudo-CE AFM structure (PCE) is standard for manganites, with a formal definition provided in Phys. Rev. B 64, 024420 (2001).

Comments (symmetry):

2k magnetic structure
2 irreps as primary irreps
k-maximal symmetry

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MAGNDATA: A Collection of magnetic structures with portable cif-type files

La0.35Pr0.35Ca0.3MnO3 (#2.109)

La_0.35Pr_0.35Ca_0.3MnO₃ (#2.109)