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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Tm1	Tm	0.07165	0.25000	0.47918	4
O1	O	0.45684	0.25000	0.61221	4
O2	O	0.30246	0.06143	0.18293	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.25000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.25000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	1.25000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-1.25000

Atom	x	y	z
1	0.07165	0.25000	0.47918
2	0.42835	0.75000	0.97918
3	0.92835	0.75000	0.52082
4	0.57165	0.25000	0.02082

Atom	x	y	z
1	0.45684	0.25000	0.61221
2	0.04316	0.75000	0.11221
3	0.54316	0.75000	0.38779
4	0.95684	0.25000	0.88779

Atom	x	y	z
1	0.30246	0.06143	0.18293
2	0.19754	0.93857	0.68293
3	0.69754	0.93857	0.81707
4	0.80246	0.06143	0.31707
5	0.80246	0.43857	0.31707
6	0.69754	0.56143	0.81707
7	0.19754	0.56143	0.68293
8	0.30246	0.43857	0.18293

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: 105 K
Experiment Temperature: 85 K

Lattice parameters of the magnetic unit cell:
5.55526 7.54679 5.25395 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (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: m'm'm (8.4.27)
    [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	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	1.25	0.0	1.25

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.25000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-1.25000
3	0.50000	0.50000	0.50000	-m_x,m_y,m_z	1.25000
4	0.00000	0.50000	0.00000	m_x,-m_y,m_z	-1.25000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	3

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. Here the magnetic structure of the Pnma phase fraction is shown (Gy type). The same Gy type order 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.

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
1-dim irrep
The MSG allows FM along c

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

TmVO3 (#0.979)

TmVO₃ (#0.979)