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

Label	Atom type	x	y	z	Multiplicity
P1	P	0.05700	0.00000	0.17100	4
S1	S	0.75100	0.00000	0.24700	4
S2	S	0.24800	0.16600	0.24800	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33300	0.00000	m_x,0,m_z	0.00000	0.00000	1.00000
2	0.50000	0.16700	0.00000	m_x,0,m_z	0.00000	0.00000	1.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.83300	0.00000	-m_x,0,-m_z	0.00000	0.00000	-1.00000
4	0.00000	0.66700	0.00000	-m_x,0,-m_z	0.00000	0.00000	-1.00000

Atom	x	y	z
1	0.05700	0.00000	0.17100
2	0.44300	0.50000	0.82900
(1/2,1/2,0)' + set click here to show and hide
3	0.55700	0.50000	0.17100
4	0.94300	0.00000	0.82900

Atom	x	y	z
1	0.75100	0.00000	0.24700
2	0.74900	0.50000	0.75300
(1/2,1/2,0)' + set click here to show and hide
3	0.25100	0.50000	0.24700
4	0.24900	0.00000	0.75300

Atom	x	y	z
1	0.24800	0.16600	0.24800
2	0.25200	0.66600	0.75200
3	0.25200	0.33400	0.75200
4	0.24800	0.83400	0.24800
(1/2,1/2,0)' + set click here to show and hide
5	0.74800	0.66600	0.24800
6	0.75200	0.16600	0.75200
7	0.75200	0.83400	0.75200
8	0.74800	0.33400	0.24800

Reference: R. Brec, Solid State Ionics (1986) 22 3-30.
DOI: 10.1016/0167-2738(86)90055
Atomic positions from: ICSD #646133

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0, 1, 0)

Transition Temperature: 155 K

Lattice parameters of the magnetic unit cell:
5.81200 10.07000 6.63200 90.00 106.98 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_C2₁/m (#11.57) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/4,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (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]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ni1	Ni	0.00000	0.33300	0.00000	4	m_x,0,m_z	0.0	0.0	1.	1.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.33300	0.00000	m_x,0,m_z	0.00000	0.00000	1.00000
2	0.50000	0.16700	0.00000	m_x,0,m_z	0.00000	0.00000	1.00000
(1/2,1/2,0)' + set click here to show and hide
3	0.50000	0.83300	0.00000	-m_x,0,-m_z	0.00000	0.00000	-1.00000
4	0.00000	0.66700	0.00000	-m_x,0,-m_z	0.00000	0.00000	-1.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
Y2-	1	1	primary	2

Comments:

The experimental method is not mentioned
Absolute value of the moment is unknown. An arbitrary value is given here.
see entry #1.231 for a completely different model for the same phase.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active

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

NiPS3 (#1.230)

NiPS₃ (#1.230)