MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,y,-z,+1	{ m₀₀₁ \| 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.29700	0.29700	0.32200	8
O2	O	0.30700	0.30700	0.00000	4
Mo1	Mo	0.00000	0.00000	0.00000	2

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.33300	m_x,m_y,0	2.47000
2	0.50000	0.50000	0.16700	-m_x,m_y,0	2.47000
3	0.50000	0.50000	0.83300	m_x,-m_y,0	-2.47000
4	0.00000	0.00000	0.66700	-m_x,-m_y,0	-2.47000

Atom	x	y	z
1	0.29700	0.29700	0.32200
2	0.20300	0.79700	0.17800
3	0.20300	0.79700	0.82200
4	0.29700	0.29700	0.67800
5	0.79700	0.20300	0.17800
6	0.70300	0.70300	0.32200
7	0.70300	0.70300	0.67800
8	0.79700	0.20300	0.82200

Atom	x	y	z
1	0.30700	0.30700	0.00000
2	0.19300	0.80700	0.50000
3	0.80700	0.19300	0.50000
4	0.69300	0.69300	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.50000

Reference: M. Zhu, D. Do, C. R. Dela Cruz, Z. Dun, J.-G. Cheng, H. Goto, Y. Uwatoko, T. Zou, H. D. Zhou, S. D. Mahanti, X. Ke, PHYSICAL REVIEW B (2015) 92 094419
DOI: 10.1103/PhysRevB.92.094419
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4₂/mnm (#136)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 93 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
4.58717(9) 4.58717(9) 8.8114(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'nm (#58.395) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,-a,c;1/2,1/2,1/2)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Cr1	Cr	0.00000	0.00000	0.333	4	m_x,m_y,0	0.0	2.47	0.0	2.47

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.33300	m_x,m_y,0	2.47000
2	0.50000	0.50000	0.16700	-m_x,m_y,0	2.47000
3	0.50000	0.50000	0.83300	m_x,-m_y,0	-2.47000
4	0.00000	0.00000	0.66700	-m_x,-m_y,0	-2.47000

[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
mGM5-	2	2	special	primary	2

Comments:

NPD
Spins direction on the basal remain undetermined. A direction of maximal symmetry has been chosen arbitrarily. Cm'mm (a+b,-a+b,c;0,0,0) and P2_1/m (a,c,-b;0,0,0) are alternative MSGs depending on the direction taken by the spins.

Comments (symmetry):

1k
k-maximal magnetic symmetry
2-dim irrep along a special direction
Linear magnetoelectric effect is symmetry allowed

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

Cr2MoO6 (#0.1023)

Cr₂MoO₆ (#0.1023)