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	{ m₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,z,+1	m₁₀₀
3	-x,-y,z,-1	2'₀₀₁
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ho1	Ho	0.48073	0.43129	0.75000	1.	4	m_x,m_y,m_z	-2.3(2)	6.1(2)	2.1(2)	6.85
V1	V	0.50000	0.00000	0.00000	1.	4	m_x,m_y,m_z	0.0	0.0	1.42(3)	1.42

Label	Atom type	x	y	z	Occupancy	Multiplicity
O1	O	0.61034	0.03893	0.75000	0.997	4
O2_1	O	0.69140	0.30394	0.05596	0.998	4
O2_2	O	0.19140	0.19606	0.94404	0.998	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.48073	0.43129	0.75000	m_x,m_y,m_z	-2.30000	6.10000	2.10000
2	0.01927	0.93129	0.75000	m_x,-m_y,-m_z	-2.30000	-6.10000	-2.10000
3	0.51927	0.56871	0.25000	m_x,m_y,-m_z	-2.30000	6.10000	-2.10000
4	0.98073	0.06871	0.25000	m_x,-m_y,m_z	-2.30000	-6.10000	2.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.42000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-1.42000
3	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-1.42000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.42000

Atom	x	y	z
1	0.61034	0.03893	0.75000
2	0.88966	0.53893	0.75000
3	0.38966	0.96107	0.25000
4	0.11034	0.46107	0.25000

Atom	x	y	z
1	0.69140	0.30394	0.05596
2	0.80860	0.80394	0.05596
3	0.30860	0.69606	0.55596
4	0.19140	0.19606	0.55596

Atom	x	y	z
1	0.19140	0.19606	0.94404
2	0.30860	0.69606	0.94404
3	0.80860	0.80394	0.44404
4	0.69140	0.30394	0.44404

Reference: M. Reehuis, C. Ulrich, K. Prokes, S. Mat'as, J. Fujioka, S. Miyasaka, Y. Tokura, B. Keimer, PHYSICAL REVIEW B (2011) 83 064404
DOI: 10.1103/PhysRevB.83.064404
Atomic positions from: ICSD #182255

Parent space group (paramagnetic phase): Pbnm (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 38 K
Experiment Temperature: 6 K

Lattice parameters of the magnetic unit cell:
5.27520 5.60660 7.58300 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'a2₁' (#33.146) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-b,a,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm2' (7.3.22)
    [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\|
Ho1	Ho	0.48073	0.43129	0.75000	4	m_x,m_y,m_z	-2.3(2)	6.1(2)	2.1(2)	6.85
V1	V	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	0.0	0.0	1.42(3)	1.42

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.48073	0.43129	0.75000	m_x,m_y,m_z	-2.30000	6.10000	2.10000
2	0.01927	0.93129	0.75000	m_x,-m_y,-m_z	-2.30000	-6.10000	-2.10000
3	0.51927	0.56871	0.25000	m_x,m_y,-m_z	-2.30000	6.10000	-2.10000
4	0.98073	0.06871	0.25000	m_x,-m_y,m_z	-2.30000	-6.10000	2.10000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	1.42000
2	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-1.42000
3	0.50000	0.00000	0.50000	m_x,m_y,-m_z	-1.42000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.42000

[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	5
mGM3-	1	1	primary	1

Comments:

NSD
Non-standard parent setting Pbnm
The positional structure is supposed to have a monoclinic distortion reducing the space group to P21/b11. But it is not specified. Here the reported positional parent Pbnm structure at 295K is used.
Above 38K, up to 113K only V moments are ordered and a different phase is reported, also with two irreps.

Comments (symmetry):

1k magnetic structure
2 irreps active as primary. This means that two different order parameters are involved.
The action of two irreps lowers the symmetry to a polar MSG.
The second irrep, mGM3-, involves only the non-zero mz of the Ho moment.
Polar along c and FM along a (in the parent Pbnm setting)
The model includes constraints that are not forced by symmetry, or by the restriction to the two irreps.
If the P21/b11 structural distortion were also taken into account, the actual MSG of this phase would reduce to 7.24 Pc (c,a,b;1/4,0,0)

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

HoVO3 (#0.853)

HoVO₃ (#0.853)