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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	z,x,y,+1	{ 3⁺₁₁₁ \| 0 }
6	y,z,x,+1	{ 3^-₁₁₁ \| 0 }
7	-y,z+1/2,-x+1/2,+1	{ 3^-_1-1-1 \| 0 1/2 1/2 }
8	-z+1/2,-x,y+1/2,+1	{ 3⁺_1-1-1 \| 1/2 0 1/2 }
9	-y+1/2,-z,x+1/2,+1	{ 3^-_-11-1 \| 1/2 0 1/2 }
10	z+1/2,-x+1/2,-y,+1	{ 3⁺_-11-1 \| 1/2 1/2 0 }
11	y+1/2,-z+1/2,-x,+1	{ 3^-_-1-11 \| 1/2 1/2 0 }
12	-z,x+1/2,-y+1/2,+1	{ 3⁺_-1-11 \| 0 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	z,x,y,+1	3⁺₁₁₁
6	y,z,x,+1	3^-₁₁₁
7	-y,z,-x,+1	3^-_1-1-1
8	-z,-x,y,+1	3⁺_1-1-1
9	-y,-z,x,+1	3^-_-11-1
10	z,-x,-y,+1	3⁺_-11-1
11	y,-z,-x,+1	3^-_-1-11
12	-z,x,-y,+1	3⁺_-1-11

Label	Atom type	x	y	z	Multiplicity
Ir1	Ir	0.6825(3)	0.6825(3)	0.6825(3)	4
Si1	Si	0.0635(9)	0.0635(9)	0.0635(9)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11950	0.20310	0.45730	m_x,m_y,m_z	1.30000	2.30000	-1.40000
2	0.61950	0.29690	0.54270	m_x,-m_y,-m_z	1.30000	-2.30000	1.40000
3	0.88050	0.70310	0.04270	-m_x,m_y,-m_z	-1.30000	2.30000	1.40000
4	0.38050	0.79690	0.95730	-m_x,-m_y,m_z	-1.30000	-2.30000	-1.40000
5	0.45730	0.11950	0.20310	m_z,m_x,m_y	-1.40000	1.30000	2.30000
6	0.20310	0.45730	0.11950	m_y,m_z,m_x	2.30000	-1.40000	1.30000
7	0.79690	0.95730	0.38050	-m_y,m_z,-m_x	-2.30000	-1.40000	-1.30000
8	0.04270	0.88050	0.70310	-m_z,-m_x,m_y	1.40000	-1.30000	2.30000
9	0.29690	0.54270	0.61950	-m_y,-m_z,m_x	-2.30000	1.40000	1.30000
10	0.95730	0.38050	0.79690	m_z,-m_x,-m_y	-1.40000	-1.30000	-2.30000
11	0.70310	0.04270	0.88050	m_y,-m_z,-m_x	2.30000	1.40000	-1.30000
12	0.54270	0.61950	0.29690	-m_z,m_x,-m_y	1.40000	1.30000	-2.30000

Atom	x	y	z
1	0.68250	0.68250	0.68250
2	0.18250	0.81750	0.31750
3	0.31750	0.18250	0.81750
4	0.81750	0.31750	0.18250

Atom	x	y	z
1	0.06350	0.06350	0.06350
2	0.56350	0.43650	0.93650
3	0.93650	0.56350	0.43650
4	0.43650	0.93650	0.56350

Reference: T. Eriksson, R. Lizarraga, S. Felton, L. Bergqvist, Y. Andersson, P. Nordblad, O. Eriksson, PHYSICAL REVIEW B (2004) 69 054422
DOI: 10.1103/PhysRevB.69.054422
Atomic positions from: ICSD #151749

Parent space group (paramagnetic phase): P2₁3 (#198)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 210 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
6.4879(2) 6.4879(2) 6.4879(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁3 (#198.9) (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: 23.1 (28.1.107)
    [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\|
Mn1	Mn	0.1195(8)	0.2031(9)	0.4573(8)	12	m_x,m_y,m_z	1.3(1)	2.3(1)	-1.4(1)	2.99

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11950	0.20310	0.45730	m_x,m_y,m_z	1.30000	2.30000	-1.40000
2	0.61950	0.29690	0.54270	m_x,-m_y,-m_z	1.30000	-2.30000	1.40000
3	0.88050	0.70310	0.04270	-m_x,m_y,-m_z	-1.30000	2.30000	1.40000
4	0.38050	0.79690	0.95730	-m_x,-m_y,m_z	-1.30000	-2.30000	-1.40000
5	0.45730	0.11950	0.20310	m_z,m_x,m_y	-1.40000	1.30000	2.30000
6	0.20310	0.45730	0.11950	m_y,m_z,m_x	2.30000	-1.40000	1.30000
7	0.79690	0.95730	0.38050	-m_y,m_z,-m_x	-2.30000	-1.40000	-1.30000
8	0.04270	0.88050	0.70310	-m_z,-m_x,m_y	1.40000	-1.30000	2.30000
9	0.29690	0.54270	0.61950	-m_y,-m_z,m_x	-2.30000	1.40000	1.30000
10	0.95730	0.38050	0.79690	m_z,-m_x,-m_y	-1.40000	-1.30000	-2.30000
11	0.70310	0.04270	0.88050	m_y,-m_z,-m_x	2.30000	1.40000	-1.30000
12	0.54270	0.61950	0.29690	-m_z,m_x,-m_y	1.40000	1.30000	-2.30000

[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:

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

Mn3IrSi (#0.898)

Mn₃IrSi (#0.898)