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,x-y,z+1/2,+1	{ m₀₁₀ \| 0 0 1/2 }
3	-x,-x+y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
4	-x,-y,-z,-1	{ -1' \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,x-y,z,+1	m₀₁₀
3	-x,-x+y,-z,-1	2'₀₁₀
4	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
Ta1	Ta	0.00000	0.00000	0.14280	4
O1_1	O	0.28700	0.00000	0.25000	4
O1_2	O	0.00000	0.28700	0.25000	2
O2_1	O	0.02300	0.68140	0.08440	4
O2_2	O	0.31860	0.34160	0.08440	4
O2_3	O	0.65840	0.97700	0.08440	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.19186	m_x,m_y,m_z	-0.73000	2.30000
2	0.33333	0.66666	0.69186	-m_x,-m_x+m_y,-m_z	0.73000	3.03000
3	0.66667	0.33334	0.30814	m_x,m_x-m_y,m_z	-0.73000	-3.03000
4	0.66667	0.33333	0.80814	-m_x,-m_y,-m_z	0.73000	-2.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.98604	m_x,m_y,m_z	0.73000	2.30000
2	0.33333	0.66666	0.48604	-m_x,-m_x+m_y,-m_z	-0.73000	1.57000
3	0.66667	0.33334	0.51396	m_x,m_x-m_y,m_z	0.73000	-1.57000
4	0.66667	0.33333	0.01396	-m_x,-m_y,-m_z	-0.73000	-2.30000

Atom	x	y	z
1	0.00000	0.00000	0.14280
2	0.00000	0.00000	0.64280
3	0.00000	0.00000	0.35720
4	0.00000	0.00000	0.85720

Atom	x	y	z
1	0.28700	0.00000	0.25000
2	0.28700	0.28700	0.75000
3	0.71300	0.71300	0.25000
4	0.71300	0.00000	0.75000

Atom	x	y	z
1	0.00000	0.28700	0.25000
2	0.00000	0.71300	0.75000

Atom	x	y	z
1	0.02300	0.68140	0.08440
2	0.02300	0.34160	0.58440
3	0.97700	0.65840	0.41560
4	0.97700	0.31860	0.91560

Atom	x	y	z
1	0.31860	0.34160	0.08440
2	0.31860	0.97700	0.58440
3	0.68140	0.02300	0.41560
4	0.68140	0.65840	0.91560

Atom	x	y	z
1	0.65840	0.97700	0.08440
2	0.65840	0.68140	0.58440
3	0.34160	0.31860	0.41560
4	0.34160	0.02300	0.91560

Reference: S. Choi, D.G. Oh, M.J. Gutmann, S. Pan, G. Kim, K. Son, J. Kim, N. Lee, S.-W. Cheong, Y.J. Choi and V. Kiryukhin, Physical Review B (2020) 102 214404.
DOI: 10.1103/physrevb.102.214404
Atomic positions from: N. Lee et al., Scientific Reports (2020 10:12362) [DOI:10.1038/s41598-020-69117-5]

Parent space group (paramagnetic phase): P-3c1 (#165)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 20 K
Experiment Temperature: 15 K

Lattice parameters of the magnetic unit cell:
5.17180 5.17180 14.127 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/c (#15.87) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (2a+b,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m (5.3.14)
    [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\|
Co1	Co	0.33333	0.66667	0.19186	4	m_x,m_y,m_z	-0.73	2.3	0.0	2.74
Co2	Co	0.33333	0.66667	0.98604	4	m_x,m_y,m_z	0.73	2.3	0.0	2.04

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.19186	m_x,m_y,m_z	-0.73000	2.30000
2	0.33333	0.66666	0.69186	-m_x,-m_x+m_y,-m_z	0.73000	3.03000
3	0.66667	0.33334	0.30814	m_x,m_x-m_y,m_z	-0.73000	-3.03000
4	0.66667	0.33333	0.80814	-m_x,-m_y,-m_z	0.73000	-2.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.98604	m_x,m_y,m_z	0.73000	2.30000
2	0.33333	0.66666	0.48604	-m_x,-m_x+m_y,-m_z	-0.73000	1.57000
3	0.66667	0.33334	0.51396	m_x,m_x-m_y,m_z	0.73000	-1.57000
4	0.66667	0.33333	0.01396	-m_x,-m_y,-m_z	-0.73000	-2.30000

[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	presence
mGM3-	2	2	special	primary	4
mGM2-	1	1		secondary	2	no

Comments:

NSD
Position structure from a determination at 298K
For some unknwon reason the magnitude of the components of the moments of the two independent Co sites have been constrained to have equal magnitudes, although this does not imply equal magnitude for the their total moments, which in fact differ considerably.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary
Linear magnetoelectric

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

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