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	Multiplicity
Lu1	Lu	0.07135	0.25000	-0.01928	4
O1	O	0.45780	0.25000	0.11431	4
O2	O	0.30408	0.05801	-0.31035	8

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.74000	0.20000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-2.74000	0.20000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	2.74000	0.20000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-2.74000	0.20000

Atom	x	y	z
1	0.07135	0.25000	0.98072
2	0.42865	0.75000	0.48072
3	0.92865	0.75000	0.01928
4	0.57135	0.25000	0.51928

Atom	x	y	z
1	0.45780	0.25000	0.11431
2	0.04220	0.75000	0.61431
3	0.54220	0.75000	0.88569
4	0.95780	0.25000	0.38569

Atom	x	y	z
1	0.30408	0.05801	0.68965
2	0.19592	0.94199	0.18965
3	0.69592	0.94199	0.31035
4	0.80408	0.05801	0.81035
5	0.80408	0.44199	0.81035
6	0.69592	0.55801	0.31035
7	0.19592	0.55801	0.18965
8	0.30408	0.44199	0.68965

Reference: Angel Munoz, Javier Gainza, Jian-Shi Zhou, Jose Luis Martinez, Eva Cespedes, Maria Teresa Fernandez-Dıaz, Jose Antonio Alonso, Acta Cryst. B (2024) 80 377 - 384
DOI: 10.1107/S2052520624006711
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 131 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.4724(2) 7.4342(4) 5.1462(2) 90.00 90.00 90.00
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\|
Cr1	Cr	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	2.74(1)	0.20(5)	2.75

Atom	x	y	z	Symmetry constraints on M	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.74000	0.20000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-2.74000	0.20000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	2.74000	0.20000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-2.74000	0.20000

[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:

NPD
FM canting along z

Comments (symmetry):

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

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

LuCrO3 (#0.1068)

LuCrO₃ (#0.1068)