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	y,x,-z,+1	{ 2₁₁₀ \| 0 }
3	-y+1/2,-x+1/2,-z+1/2,+1	{ 2_1-10 \| 1/2 1/2 1/2 }
4	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
(1/2,1/2,1/2)' + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,-1	{ 1' \| 1/2 1/2 1/2 }
6	y+1/2,x+1/2,-z+1/2,-1	{ 2'₁₁₀ \| 1/2 1/2 1/2 }
7	-y,-x,-z,-1	{ 2'_1-10 \| 0 }
8	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	y,x,-z,+1	2₁₁₀
3	-y,-x,-z,+1	2_1-10
4	-x,-y,z,+1	2₀₀₁
1' + set click here to show and hide
5	x,y,z,-1	1'
6	y,x,-z,-1	2'₁₁₀
7	-y,-x,-z,-1	2'_1-10
8	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Mg1	Mg	0.00000	0.00000	0.00000	2
Mg2	Mg	0.00000	0.50000	0.75000	2
O1	O	0.76480	0.00000	0.38720	8
O2	O	0.77430	0.00000	0.86610	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.62500	m_x,m_y,m_z	0.06000	0.00000	-0.47000
2	0.00000	0.25000	0.37500	m_y,m_x,-m_z	0.00000	0.06000	0.47000
3	0.50000	0.25000	0.87500	-m_y,-m_x,-m_z	0.00000	-0.06000	0.47000
4	0.25000	0.50000	0.12500	-m_x,-m_y,m_z	-0.06000	0.00000	-0.47000
(1/2,1/2,1/2)' + set click here to show and hide
5	0.75000	0.50000	0.12500	-m_x,-m_y,-m_z	-0.06000	0.00000	0.47000
6	0.50000	0.75000	0.87500	-m_y,-m_x,m_z	0.00000	-0.06000	-0.47000
7	0.00000	0.75000	0.37500	m_y,m_x,m_z	0.00000	0.06000	-0.47000
8	0.75000	0.00000	0.62500	m_x,m_y,-m_z	0.06000	0.00000	0.47000

Atom	x	y	z
1	0.00000	0.00000	0.00000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.00000	0.50000	0.75000
(1/2,1/2,1/2)' + set click here to show and hide
2	0.50000	0.00000	0.25000

Atom	x	y	z
1	0.76480	0.00000	0.38720
2	0.00000	0.76480	0.61280
3	0.50000	0.73520	0.11280
4	0.73520	0.50000	0.88720
(1/2,1/2,1/2)' + set click here to show and hide
5	0.26480	0.50000	0.88720
6	0.50000	0.26480	0.11280
7	0.00000	0.23520	0.61280
8	0.23520	0.00000	0.38720

Atom	x	y	z
1	0.77430	0.00000	0.86610
2	0.00000	0.77430	0.13390
3	0.50000	0.72570	0.63390
4	0.72570	0.50000	0.36610
(1/2,1/2,1/2)' + set click here to show and hide
5	0.27430	0.50000	0.36610
6	0.50000	0.27430	0.63390
7	0.00000	0.22570	0.13390
8	0.22570	0.00000	0.86610

Reference: E.M. Wheeler, B. Lake, A.T.M.N. Islam, M. Reehuis, P. Steffens, T. Guidi and A.H. Hill, Physical Review B (2010) 82 140406.
DOI: 10.1103/physrevb.82.140406
Atomic positions from: same reference

Parent space group (paramagnetic phase): I-4m2 (#119)
Propagation vector: k1 (0, 0, 1)

Transition Temperature: 42 K
Experiment Temperature: 6 K

Lattice parameters of the magnetic unit cell:
5.96050 5.96050 8.37930 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C_A222₁ (#20.37) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,-a+b,c;1/4,1/4,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 222.1' (6.2.18)
    [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\|
V1	V	0.25000	0.00000	0.62500	8	m_x,m_y,m_z	0.06	0.0	-0.47	0.47

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.00000	0.62500	m_x,m_y,m_z	0.06000	0.00000	-0.47000
2	0.00000	0.25000	0.37500	m_y,m_x,-m_z	0.00000	0.06000	0.47000
3	0.50000	0.25000	0.87500	-m_y,-m_x,-m_z	0.00000	-0.06000	0.47000
4	0.25000	0.50000	0.12500	-m_x,-m_y,m_z	-0.06000	0.00000	-0.47000
(1/2,1/2,1/2)' + set click here to show and hide
5	0.75000	0.50000	0.12500	-m_x,-m_y,-m_z	-0.06000	0.00000	0.47000
6	0.50000	0.75000	0.87500	-m_y,-m_x,m_z	0.00000	-0.06000	-0.47000
7	0.00000	0.75000	0.37500	m_y,m_x,m_z	0.00000	0.06000	-0.47000
8	0.75000	0.00000	0.62500	m_x,m_y,-m_z	0.06000	0.00000	0.47000

[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
mM5	2	2	special	primary	3

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (6 possible)
propagation vector can also be chosen as (1,1,1) (point M in Brillouin zone).
2-dim irrep active with two different alternative possible MSGs/epikernels. The other one is polar along c.
Essentially the same spin ordering along c as the one reported in ZnV2O4 (entry #1.24). Lower MSG here because of the I-4m2 distortion

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

MgV2O4 (#1.138)

MgV₂O₄ (#1.138)