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 }

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

Label	Atom type	x	y	z	Multiplicity
Tm1	Tm	0.07112	0.25247	-0.02181	4
O1	O	0.45671	0.25357	0.11728	4
O2_1	O	0.31068	0.05750	0.69561	4
O2_2	O	0.70070	0.56023	0.31547	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.93000	0.36000	0.00000
2	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	-0.93000	-0.36000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	0.93000	0.36000	0.00000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-0.93000	-0.36000	0.00000

Atom	x	y	z
1	0.07112	0.25247	0.97819
2	0.42888	0.74753	0.47819
3	0.92888	0.74753	0.02181
4	0.57112	0.25247	0.52181

Atom	x	y	z
1	0.45671	0.25357	0.11728
2	0.04329	0.74643	0.61728
3	0.54329	0.74643	0.88272
4	0.95671	0.25357	0.38272

Atom	x	y	z
1	0.31068	0.05750	0.69561
2	0.18932	0.94250	0.19561
3	0.68932	0.94250	0.30439
4	0.81068	0.05750	0.80439

Atom	x	y	z
1	0.70070	0.56023	0.31547
2	0.79930	0.43977	0.81547
3	0.29930	0.43977	0.68453
4	0.20070	0.56023	0.18453

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): P112₁/a (#14) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 105 K
Experiment Temperature: 85 K

Lattice parameters of the magnetic unit cell:
5.59256 7.51609 5.24443 90.00000 90.00000 90.01340
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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_1	V	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	0.93	0.36	0.0	1.00
V1_2	V	0.50000	0.50000	0.00000	2	m_x,m_y,m_z	0.93	0.36	0.0	1.00

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.93000	0.36000	0.00000
2	0.00000	0.00000	0.50000	-m_x,-m_y,m_z	-0.93000	-0.36000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.50000	0.00000	m_x,m_y,m_z	0.93000	0.36000	0.00000
2	0.00000	0.50000	0.50000	-m_x,-m_y,m_z	-0.93000	-0.36000	0.00000

[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	6

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. 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.
At 85 K one has about 85% P21/a phase and 15% Pnma phase. At this temperature about 78% of the P21/a structure adopts a Cx,Cy type magnetic order while about 22% adopt a Gx type magnetic order. This entry corresponds to the first of these two coexisting magnetic phases for the P2_1/a parent structure.
Non-standard setting P112_1/a of the parent space group

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 (#0.982)

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