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+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.50000	1.00000	4	M_x,M_y,M_z	0.0	0.0	3.25	3.25

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1	La	0.46824	0.25000	0.48410	0.35000	4
Pr1	Pr	0.46824	0.25000	0.48410	0.35000	4
Ca1	Ca	0.46824	0.25000	0.48410	0.30000	4
O1	O	0.01128	0.25000	0.56322	1.00000	4
O2	O	0.27389	0.53681	0.71558	1.00000	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	3.25000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	3.25000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	3.25000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.25000

Atom	x	y	z
1	0.46824	0.25000	0.48410
2	0.03176	0.75000	0.98410
3	0.53176	0.75000	0.51590
4	0.96824	0.25000	0.01590

Atom	x	y	z
1	0.46824	0.25000	0.48410
2	0.03176	0.75000	0.98410
3	0.53176	0.75000	0.51590
4	0.96824	0.25000	0.01590

Atom	x	y	z
1	0.46824	0.25000	0.48410
2	0.03176	0.75000	0.98410
3	0.53176	0.75000	0.51590
4	0.96824	0.25000	0.01590

Atom	x	y	z
1	0.01128	0.25000	0.56322
2	0.48872	0.75000	0.06322
3	0.98872	0.75000	0.43678
4	0.51128	0.25000	0.93678

Atom	x	y	z
1	0.27389	0.53681	0.71558
2	0.22611	0.46319	0.21558
3	0.72611	0.46319	0.28442
4	0.77389	0.53681	0.78442
5	0.77389	0.96319	0.78442
6	0.72611	0.03681	0.28442
7	0.22611	0.03681	0.21558
8	0.27389	0.96319	0.71558

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: k1 (0, 0, 0)

Transition Temperature: 164 K
Experiment Temperature: 15 K

Lattice parameters of the magnetic unit cell:
5.44610 7.68380 5.44200 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (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: m'm'm (8.4.27)
    [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]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.00000	0.00000	0.50000	4	M_x,M_y,M_z	0.0	0.0	3.25	3.25

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	3.25000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	3.25000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	3.25000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	3.25000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	3

Comments:

This is one of two coexisting phases. FM along c. For the coexisting AFM phase see #2.110
This sample contained the oxygen isotope O(18) while the magnetic structures of the two coexisting phases for a sample with the natural oxygen isotope O(16) are described under entries 0.1055 and 2.109
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.

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
1-dim irrep

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

La0.35Pr0.35Ca0.3MnO3 (#0.1056)

La_0.35Pr_0.35Ca_0.3MnO₃ (#0.1056)