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	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x,x-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-x+y,-z,+1	2₀₁₀
3	-x,-y,-z,-1	-1'
4	x,x-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	0.00000	0.00000	0.35720	4
O1_1	O	0.29600	0.00000	0.25000	4
O1_2	O	0.00000	0.29600	0.25000	2
O2_1	O	0.34600	0.30300	0.08420	4
O2_2	O	0.69700	0.04300	0.08420	4
O2_3	O	0.95700	0.65400	0.08420	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.01800	m_x,m_y,m_z	3.20100	2.12000
2	0.66667	0.33334	0.48200	-m_x,-m_x+m_y,-m_z	-3.20100	-1.08100
3	0.66667	0.33333	0.98200	-m_x,-m_y,-m_z	-3.20100	-2.12000
4	0.33333	0.66666	0.51800	m_x,m_x-m_y,m_z	3.20100	1.08100

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.80680	m_x,m_y,m_z	3.20100	2.12000
2	0.66667	0.33334	0.69320	-m_x,-m_x+m_y,-m_z	-3.20100	-1.08100
3	0.66667	0.33333	0.19320	-m_x,-m_y,-m_z	-3.20100	-2.12000
4	0.33333	0.66666	0.30680	m_x,m_x-m_y,m_z	3.20100	1.08100

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

Atom	x	y	z
1	0.29600	0.00000	0.25000
2	0.70400	0.70400	0.25000
3	0.70400	0.00000	0.75000
4	0.29600	0.29600	0.75000

Atom	x	y	z
1	0.00000	0.29600	0.25000
2	0.00000	0.70400	0.75000

Atom	x	y	z
1	0.34600	0.30300	0.08420
2	0.65400	0.95700	0.41580
3	0.65400	0.69700	0.91580
4	0.34600	0.04300	0.58420

Atom	x	y	z
1	0.69700	0.04300	0.08420
2	0.30300	0.34600	0.41580
3	0.30300	0.95700	0.91580
4	0.69700	0.65400	0.58420

Atom	x	y	z
1	0.95700	0.65400	0.08420
2	0.04300	0.69700	0.41580
3	0.04300	0.34600	0.91580
4	0.95700	0.30300	0.58420

Reference: L. Ding, M. Lee, T. Hong, Z. Dun, R. Sinclair, S. Chi, H. K. Agrawal, E. S. Choi, B. C. Chakoumakos, H. Zhou, H. Cao, PHYSICAL REVIEW B (2020) 102 174443
DOI: 10.1103/PhysRevB.102.174443
Atomic positions from: same reference

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

Transition Temperature: 27 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.18000 5.18000 14.16300 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' (#15.88) (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' (5.4.15)
    [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	0.01800	4	m_x,m_y,m_z	3.201(8)	2.12(1)	0.0	2.82
Co2	Co	0.33333	0.66667	0.80680	4	m_x,m_y,m_z	3.201	2.12	0.0	2.82

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.01800	m_x,m_y,m_z	3.20100	2.12000
2	0.66667	0.33334	0.48200	-m_x,-m_x+m_y,-m_z	-3.20100	-1.08100
3	0.66667	0.33333	0.98200	-m_x,-m_y,-m_z	-3.20100	-2.12000
4	0.33333	0.66666	0.51800	m_x,m_x-m_y,m_z	3.20100	1.08100

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.80680	m_x,m_y,m_z	3.20100	2.12000
2	0.66667	0.33334	0.69320	-m_x,-m_x+m_y,-m_z	-3.20100	-1.08100
3	0.66667	0.33333	0.19320	-m_x,-m_y,-m_z	-3.20100	-2.12000
4	0.33333	0.66666	0.30680	m_x,m_x-m_y,m_z	3.20100	1.08100

[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
mGM1-	1	1		secondary	2	no

Comments:

NSD
Position structure from a determination at 50K
The two Co independent sites have been constrained to have equal moment magnitudes
See entries #0.111 and #0.196 and #0.197 for different structures of the same phase. The second and third structures have the same MSG as this one but they differ considerably.
Linear magnetolectric

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary.
A secondary 1-dim irrep distortion (mz canting) is symmetry allowed but it is not present, in contrast with the model reported in 2016 (see #0.196).
The basis employed here and the one used in #0.196 are related by the transformation: -a,-b,c:0,0,1/2

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

Co4Nb2O9 (#0.529)

Co₄Nb₂O₉ (#0.529)