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	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
O1	O	0.45820	0.25000	0.11800	4
O2	O	0.30080	0.06016	0.68670	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.07020	0.25000	0.97800	0,m_y,0	2.15000
2	0.57020	0.25000	0.52200	0,-m_y,0	-2.15000
3	0.92980	0.75000	0.02200	0,m_y,0	2.15000
4	0.42980	0.75000	0.47800	0,-m_y,0	-2.15000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-1.30000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-1.30000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	1.30000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	1.30000

Atom	x	y	z
1	0.45820	0.25000	0.11800
2	0.95820	0.25000	0.38200
3	0.54180	0.75000	0.88200
4	0.04180	0.75000	0.61800

Atom	x	y	z
1	0.30080	0.06016	0.68670
2	0.80080	0.43984	0.81330
3	0.69920	0.56016	0.31330
4	0.19920	0.93984	0.18670
5	0.69920	0.93984	0.31330
6	0.19920	0.56016	0.18670
7	0.30080	0.43984	0.68670
8	0.80080	0.06016	0.81330

Reference: C. Ritter, S.A. Ivanov, G.V. Bazuev, F. Fauth, Phys. Rev. B (2016) 93 054423
DOI: 10.1103/PhysRevB.93.054423
Atomic positions from: same reference

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

Transition Temperature: 20 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.55768 7.53886 5.25389 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mmm.1 (8.1.24)
    [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\|
Tm1	Tm	0.07020	0.25000	-0.02200	4	0,m_y,0	0.0	2.15	0.0	2.15
V1	V	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	-1.3	0.0	0.0	1.30

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.07020	0.25000	0.97800	0,m_y,0	2.15000
2	0.57020	0.25000	0.52200	0,-m_y,0	-2.15000
3	0.92980	0.75000	0.02200	0,m_y,0	2.15000
4	0.42980	0.75000	0.47800	0,-m_y,0	-2.15000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-1.30000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	-1.30000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	1.30000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	1.30000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	4

Comments:

NPD
The structure changes at Too=180 K from Pnma to P21/a as an orbital order of G-type is established. Magnetic order sets in at TN1=105 K. At Ts=75 K the orbital order changes from G-type to C-type and the structure becomes again Pnma. Between TN1 and Ts a coexistence of P21/a (G-type orbital order) and Pnma (C-type orbital order) exists.
At 85 K one has about 85% P21/a phase and 15% Pnma phase. The magnetic structure of the Pnma phase fraction is of Gy type (MSG Pn'm'a). This same order type is found below Ts=75 K where only Pnma phase exists. Below TN2=20 K the Tm becomes as well magnetically ordered and induces a spin-flop of the V-sublattice from Gy to Gx.
This entry is for the magnetic structure at 2K, with both V and Tm magnetically ordered.

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
1-dim irrep

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

TmVO3 (#0.981)

TmVO₃ (#0.981)