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	0.6870(7)	0.6870(7)	0.6870(7)	4
Ge1	Ge	0.0640(9)	0.0640(9)	0.0640(9)	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11700	0.19800	0.45800	m_x,m_y,m_z	1.40000	2.40000	-2.00000
2	0.61700	0.30200	0.54200	m_x,-m_y,-m_z	1.40000	-2.40000	2.00000
3	0.88300	0.69800	0.04200	-m_x,m_y,-m_z	-1.40000	2.40000	2.00000
4	0.38300	0.80200	0.95800	-m_x,-m_y,m_z	-1.40000	-2.40000	-2.00000
5	0.45800	0.11700	0.19800	m_z,m_x,m_y	-2.00000	1.40000	2.40000
6	0.19800	0.45800	0.11700	m_y,m_z,m_x	2.40000	-2.00000	1.40000
7	0.80200	0.95800	0.38300	-m_y,m_z,-m_x	-2.40000	-2.00000	-1.40000
8	0.04200	0.88300	0.69800	-m_z,-m_x,m_y	2.00000	-1.40000	2.40000
9	0.30200	0.54200	0.61700	-m_y,-m_z,m_x	-2.40000	2.00000	1.40000
10	0.95800	0.38300	0.80200	m_z,-m_x,-m_y	-2.00000	-1.40000	-2.40000
11	0.69800	0.04200	0.88300	m_y,-m_z,-m_x	2.40000	2.00000	-1.40000
12	0.54200	0.61700	0.30200	-m_z,m_x,-m_y	2.00000	1.40000	-2.40000

Atom	x	y	z
1	0.68700	0.68700	0.68700
2	0.18700	0.81300	0.31300
3	0.31300	0.18700	0.81300
4	0.81300	0.31300	0.18700

Atom	x	y	z
1	0.06400	0.06400	0.06400
2	0.56400	0.43600	0.93600
3	0.93600	0.56400	0.43600
4	0.43600	0.93600	0.56400

Reference: T. Eriksson, L. Bergqvist, P. Nordblad, O. Eriksson, Y. Andersson, Journal of Solid State Chemistry (2004) 177 4058 - 4066
DOI: 10.1016/j.jssc.2004.07.001
Atomic positions from: ICSD #150395

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

Transition Temperature: 225 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
6.6090(2) 6.6090(2) 6.6090(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	0.117(1)	0.198(1)	0.458(1)	12	m_x,m_y,m_z	1.4(1)	2.4(2)	-2.0(2)	3.42

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.11700	0.19800	0.45800	m_x,m_y,m_z	1.40000	2.40000	-2.00000
2	0.61700	0.30200	0.54200	m_x,-m_y,-m_z	1.40000	-2.40000	2.00000
3	0.88300	0.69800	0.04200	-m_x,m_y,-m_z	-1.40000	2.40000	2.00000
4	0.38300	0.80200	0.95800	-m_x,-m_y,m_z	-1.40000	-2.40000	-2.00000
5	0.45800	0.11700	0.19800	m_z,m_x,m_y	-2.00000	1.40000	2.40000
6	0.19800	0.45800	0.11700	m_y,m_z,m_x	2.40000	-2.00000	1.40000
7	0.80200	0.95800	0.38300	-m_y,m_z,-m_x	-2.40000	-2.00000	-1.40000
8	0.04200	0.88300	0.69800	-m_z,-m_x,m_y	2.00000	-1.40000	2.40000
9	0.30200	0.54200	0.61700	-m_y,-m_z,m_x	-2.40000	2.00000	1.40000
10	0.95800	0.38300	0.80200	m_z,-m_x,-m_y	-2.00000	-1.40000	-2.40000
11	0.69800	0.04200	0.88300	m_y,-m_z,-m_x	2.40000	2.00000	-1.40000
12	0.54200	0.61700	0.30200	-m_z,m_x,-m_y	2.00000	1.40000	-2.40000

[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

Mn3IrGe (#0.899)

Mn₃IrGe (#0.899)