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	{ 2₀₀₁ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y+1/2,-z+1/2,+1	{ m₀₀₁ \| 1/2 1/2 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,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x,-y+1/2,-z,-1	{ -1' \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Ni1	Ni	0.19350	0.12500	0.09830	8
Ge1	Ge	0.30650	0.12500	0.40170	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.12500	0.70480	m_x,m_y,m_z	3.82000	8.20000	0.00000
2	0.50000	0.37500	0.20480	-m_x,-m_y,m_z	-3.82000	-8.20000	0.00000
3	0.00000	0.87500	0.29520	m_x,m_y,m_z	3.82000	8.20000	0.00000
4	0.50000	0.62500	0.79520	-m_x,-m_y,m_z	-3.82000	-8.20000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.62500	0.70480	-m_x,-m_y,-m_z	-3.82000	-8.20000	0.00000
6	0.50000	0.87500	0.20480	m_x,m_y,-m_z	3.82000	8.20000	0.00000
7	0.00000	0.37500	0.29520	-m_x,-m_y,-m_z	-3.82000	-8.20000	0.00000
8	0.50000	0.12500	0.79520	m_x,m_y,-m_z	3.82000	8.20000	0.00000

Atom	x	y	z
1	0.19350	0.12500	0.09830
2	0.30650	0.37500	0.59830
3	0.80650	0.87500	0.90170
4	0.69350	0.62500	0.40170
(0,1/2,0)' + set click here to show and hide
5	0.19350	0.62500	0.09830
6	0.30650	0.87500	0.59830
7	0.80650	0.37500	0.90170
8	0.69350	0.12500	0.40170

Atom	x	y	z
1	0.30650	0.12500	0.40170
2	0.19350	0.37500	0.90170
3	0.69350	0.87500	0.59830
4	0.80650	0.62500	0.09830
(0,1/2,0)' + set click here to show and hide
5	0.30650	0.62500	0.40170
6	0.19350	0.87500	0.90170
7	0.69350	0.37500	0.59830
8	0.80650	0.12500	0.09830

Reference: G. Andre, F. Bouree, A. Bombik, A. Oles, W. Sikora, M. Kolenda and A. Szytula, Journal of Magnetism and Magnetic Materials (1993) 127 83-92.
DOI: 10.1016/0304-8853(93)90200-l
Atomic positions from: ICSD #57251

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 1/2, 0)

Transition Temperature: 2.9 K
Experiment Temperature: 1.65 K

Lattice parameters of the magnetic unit cell:
6.801 8.376 7.243 90.00 90.00 90.00
Transformation from parent structure: (a,2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_a2₁/c (#14.80) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-2a-b,-c,-a-b;0,1/2,0)
    [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\|
Er1	Er	0.00000	0.12500	0.70480	8	m_x,m_y,m_z	3.82	8.2	0.0	9.05

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.12500	0.70480	m_x,m_y,m_z	3.82000	8.20000	0.00000
2	0.50000	0.37500	0.20480	-m_x,-m_y,m_z	-3.82000	-8.20000	0.00000
3	0.00000	0.87500	0.29520	m_x,m_y,m_z	3.82000	8.20000	0.00000
4	0.50000	0.62500	0.79520	-m_x,-m_y,m_z	-3.82000	-8.20000	0.00000
(0,1/2,0)' + set click here to show and hide
5	0.00000	0.62500	0.70480	-m_x,-m_y,-m_z	-3.82000	-8.20000	0.00000
6	0.50000	0.87500	0.20480	m_x,m_y,-m_z	3.82000	8.20000	0.00000
7	0.00000	0.37500	0.29520	-m_x,-m_y,-m_z	-3.82000	-8.20000	0.00000
8	0.50000	0.12500	0.79520	m_x,m_y,-m_z	3.82000	8.20000	0.00000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mY1	2	2	special	primary	3

Comments:

NPD
Position structure from a determination at 8K
Above around 2.3K (up to T_N) an incommensurate sinusoidal phase coexists.
Ce moment: 9.05(5)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
2-dim irrep along a special direction as primary

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

ErNiGe (#1.379)