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+1/4,-z,+1	{ 2₁₀₀ \| 1/2 1/4 0 }
3	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
4	x,-y+1/4,z+1/2,+1	{ m₀₁₀ \| 0 1/4 1/2 }
(0,1/2,0)' + set click here to show and hide
5	x,y+1/2,z,-1	{ 1' \| 0 1/2 0 }
6	x+1/2,-y+3/4,-z,-1	{ 2'₁₀₀ \| 1/2 3/4 0 }
7	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 1/2 }
8	x,-y+3/4,z+1/2,-1	{ m'₀₁₀ \| 0 3/4 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	m₀₀₁
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	2'₁₀₀
7	x,y,-z,-1	m'₀₀₁
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
S1_1	S	0.40078	0.20039	0.40078	8
S1_2	S	0.09922	0.79800	0.90078	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	0.00000	0.50000	0.00000
2	0.50000	0.25000	0.00000	m_x,-m_y,-m_z	0.00000	-0.50000	0.00000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	0.00000	-0.50000	0.00000
4	0.00000	0.25000	0.50000	-m_x,m_y,-m_z	0.00000	0.50000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.00000	-m_x,-m_y,-m_z	0.00000	-0.50000	0.00000
6	0.50000	0.75000	0.00000	-m_x,m_y,m_z	0.00000	0.50000	0.00000
7	0.50000	0.50000	0.50000	m_x,m_y,-m_z	0.00000	0.50000	0.00000
8	0.00000	0.75000	0.50000	m_x,-m_y,m_z	0.00000	-0.50000	0.00000

Atom	x	y	z
1	0.40078	0.20039	0.40078
2	0.90078	0.04961	0.59922
3	0.90078	0.20039	0.09922
4	0.40078	0.04961	0.90078
(0,1/2,0)' + set click here to show and hide
5	0.40078	0.70039	0.40078
6	0.90078	0.54961	0.59922
7	0.90078	0.70039	0.09922
8	0.40078	0.54961	0.90078

Atom	x	y	z
1	0.09922	0.79800	0.90078
2	0.59922	0.45200	0.09922
3	0.59922	0.79800	0.59922
4	0.09922	0.45200	0.40078
(0,1/2,0)' + set click here to show and hide
5	0.09922	0.29800	0.90078
6	0.59922	0.95200	0.09922
7	0.59922	0.29800	0.59922
8	0.09922	0.95200	0.40078

Reference: L.M. Corliss, N. Elliott and J.M. Hastings, Journal of Applied Physics (1958) 29 391-392.
DOI: 10.1063/1.1723149
Atomic positions from: ICSD #36545

Parent space group (paramagnetic phase): Pa-3 (#205)
Propagation vector: k1 (0, 1/2, 0)

Transition Temperature: 48.2 K

Lattice parameters of the magnetic unit cell:
6.08300 12.16600 6.08300 90.00 90.00 90.00
Transformation from parent structure: (a,2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_bca2₁ (#29.105) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,b,-a;0,1/8,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mm2.1' (7.2.21)
    [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\|
Mn	Mn	0.00000	0.00000	0.00000	8	m_x,m_y,m_z	0.0	0.5	0.0	0.50

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	0.00000	0.50000	0.00000
2	0.50000	0.25000	0.00000	m_x,-m_y,-m_z	0.00000	-0.50000	0.00000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	0.00000	-0.50000	0.00000
4	0.00000	0.25000	0.50000	-m_x,m_y,-m_z	0.00000	0.50000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.50000	0.00000	-m_x,-m_y,-m_z	0.00000	-0.50000	0.00000
6	0.50000	0.75000	0.00000	-m_x,m_y,m_z	0.00000	0.50000	0.00000
7	0.50000	0.50000	0.50000	m_x,m_y,-m_z	0.00000	0.50000	0.00000
8	0.00000	0.75000	0.50000	m_x,-m_y,m_z	0.00000	-0.50000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action
mX2	6	2	special	primary

Comments:

NSD
arbitrary spin scale

Comments (symmetry):

1k magnetic structure
k-maximal symmetry (4 possible)

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

MnS2 (#1.18)

MnS₂ (#1.18)