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

Label	Atom type	x	y	z	Multiplicity
S1	S	0.95800	0.31400	0.75000	4
O1	O	0.25000	0.37000	0.75000	4
O2	O	0.95800	0.13300	0.75000	4
O3	O	0.31900	0.13000	0.06100	8

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	2.72000	1.93000	1.86000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.72000	1.93000	-1.86000
3	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	-2.72000	-1.93000	1.86000
4	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	2.72000	-1.93000	-1.86000

Atom	x	y	z
1	0.95800	0.31400	0.75000
2	0.54200	0.81400	0.75000
3	0.04200	0.68600	0.25000
4	0.45800	0.18600	0.25000

Atom	x	y	z
1	0.25000	0.37000	0.75000
2	0.25000	0.87000	0.75000
3	0.75000	0.63000	0.25000
4	0.75000	0.13000	0.25000

Atom	x	y	z
1	0.95800	0.13300	0.75000
2	0.54200	0.63300	0.75000
3	0.04200	0.86700	0.25000
4	0.45800	0.36700	0.25000

Atom	x	y	z
1	0.31900	0.13000	0.06100
2	0.18100	0.63000	0.43900
3	0.68100	0.87000	0.56100
4	0.81900	0.37000	0.93900
5	0.68100	0.87000	0.93900
6	0.81900	0.37000	0.56100
7	0.31900	0.13000	0.43900
8	0.18100	0.63000	0.06100

Reference: E.F. Bertaut, J. Coing-Boyat, A. Delapalme, Physics Letters (1963) 3 178 - 180
DOI: 10.1016/0031-9163(63)90406-2
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pbnm (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 12 K
Experiment Temperature: 4.2 K

Lattice parameters of the magnetic unit cell:
4.73900 8.61600 6.70200 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;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	2.72	1.93	1.86	3.82

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	2.72000	1.93000	1.86000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-2.72000	1.93000	-1.86000
3	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	-2.72000	-1.93000	1.86000
4	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	2.72000	-1.93000	-1.86000

[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	3

Comments:

NPD
So-called beta-modification
Non-standard setting Pbnm of the parent space group
Position structure from a room temperature determination.
Only the square of the Co moment cosine directors were determined. There are four distinct possible combinations of signs for the three components, which are NOT equivalent, neither from the symmetry nor from the physical viewpoint. Their absolute values were taken arbitrarily as positive.
See #0.96 for another determination of this phase at the same temperature with quite a different moment.

Comments (symmetry):

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

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

CoSO4 (#0.571)

CoSO₄ (#0.571)