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+1/2,-z,+1	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
4	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
7	x,-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
8	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Cr1	Cr	0.00000	0.35700	0.25000	4
O1	O	0.00000	0.24000	0.03300	8
O2	O	0.25000	0.47200	0.25000	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.69000	0.98000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	0.69000	-0.98000
3	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	-0.69000	-0.98000
4	0.50000	0.50000	0.50000	-m_x,-m_y,m_z	-0.69000	0.98000

Atom	x	y	z
1	0.00000	0.35700	0.25000
2	0.50000	0.14300	0.75000
3	0.00000	0.64300	0.75000
4	0.50000	0.85700	0.25000

Atom	x	y	z
1	0.00000	0.24000	0.03300
2	0.50000	0.26000	0.96700
3	0.00000	0.24000	0.46700
4	0.50000	0.26000	0.53300
5	0.00000	0.76000	0.96700
6	0.50000	0.74000	0.03300
7	0.00000	0.76000	0.53300
8	0.50000	0.74000	0.46700

Atom	x	y	z
1	0.25000	0.47200	0.25000
2	0.75000	0.02800	0.75000
3	0.75000	0.47200	0.25000
4	0.25000	0.02800	0.75000
5	0.75000	0.52800	0.75000
6	0.25000	0.97200	0.25000
7	0.25000	0.52800	0.75000
8	0.75000	0.97200	0.25000

Reference: M. Pernet, G. Quezel, J. Coing-Boyat, E. F. Bertaut, Bull. Soc. fr. Mineral. (1969) 92 264 - 273
DOI: 10.3406/bulmi.1969.6355
Atomic positions from: ICSD #23492

Parent space group (paramagnetic phase): Cmcm (#63)
Propagation vector(s):
k1 (0, 0, 0)
k2 (1, 0, 0)
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
5.52400 8.30800 6.23400 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pbcn (#60.417) (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: mmm.1 (8.1.24)
    [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\|
Co1	Co	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.69	0.0	0.98	1.20

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	0.69000	0.98000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	0.69000	-0.98000
3	0.00000	0.00000	0.50000	-m_x,m_y,-m_z	-0.69000	-0.98000
4	0.50000	0.50000	0.50000	-m_x,-m_y,m_z	-0.69000	0.98000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	1
mY4+	1	1	primary	2

Comments:

NPD
Positional structure from a determination at 300K
Transition temperature is not given

Comments (symmetry):

1k magnetic structure
Two irreps as primary irreps. This means that two different order parameters in the sense of Landau theory are involved in this ordering.
The mx component transforms according to mGM1+ with k=0, and my,mz according to mY4+ with k=(1,0,0)

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

CoCrO4 (#2.93)

CoCrO₄ (#2.93)