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,y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x+1/2,-y,-z,+1	{ -1 \| 1/2 0 0 }
4	x+1/2,-y,z+1/2,+1	{ m₀₁₀ \| 1/2 0 1/2 }
(1/2,0,0)' + set click here to show and hide
5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x+1/2,y,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 0 1/2 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	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,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
W1	W	0.00000	0.17990	0.25000	4
O1	O	0.10640	0.10610	0.56520	8
O2	O	0.12690	0.37640	0.10590	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.67440	0.25000	m_x,0,m_z	4.18000	0.00000	-2.25000
2	0.25000	0.32560	0.75000	m_x,0,m_z	4.18000	0.00000	-2.25000
(1/2,0,0)' + set click here to show and hide
3	0.75000	0.67440	0.25000	-m_x,0,-m_z	-4.18000	0.00000	2.25000
4	0.75000	0.32560	0.75000	-m_x,0,-m_z	-4.18000	0.00000	2.25000

Atom	x	y	z
1	0.00000	0.17990	0.25000
2	0.50000	0.82010	0.75000
(1/2,0,0)' + set click here to show and hide
3	0.50000	0.17990	0.25000
4	0.00000	0.82010	0.75000

Atom	x	y	z
1	0.10640	0.10610	0.56520
2	0.89360	0.10610	0.93480
3	0.39360	0.89390	0.43480
4	0.60640	0.89390	0.06520
(1/2,0,0)' + set click here to show and hide
5	0.60640	0.10610	0.56520
6	0.39360	0.10610	0.93480
7	0.89360	0.89390	0.43480
8	0.10640	0.89390	0.06520

Atom	x	y	z
1	0.12690	0.37640	0.10590
2	0.87310	0.37640	0.39410
3	0.37310	0.62360	0.89410
4	0.62690	0.62360	0.60590
(1/2,0,0)' + set click here to show and hide
5	0.62690	0.37640	0.10590
6	0.37310	0.37640	0.39410
7	0.87310	0.62360	0.89410
8	0.12690	0.62360	0.60590

Reference: O. Fabelo, J. Gonzalez-Platas, S. Savvin, P. Botella, D. Errandonea, J. Appl. Phys. (2024) 136 175901
DOI: 10.1063/5.0230576
Atomic positions from: ICSD #64733

Parent space group (paramagnetic phase): P2/c (#13)
Propagation vector: k1 (1/2, 0, 0)

Transition Temperature: 75 K
Experiment Temperature: 30 K

Lattice parameters of the magnetic unit cell:
9.45080 5.69560 4.94990 90.00 89.79 90.00
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_a2/c (#13.70) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-2c,b,a-c;1/4,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m1' (5.2.13)
    [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\|
Fe1	Fe	0.25000	0.67440	0.25000	4	m_x,0,m_z	4.18	0.0	-2.25	4.74

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.67440	0.25000	m_x,0,m_z	4.18000	0.00000	-2.25000
2	0.25000	0.32560	0.75000	m_x,0,m_z	4.18000	0.00000	-2.25000
(1/2,0,0)' + set click here to show and hide
3	0.75000	0.67440	0.25000	-m_x,0,-m_z	-4.18000	0.00000	2.25000
4	0.75000	0.32560	0.75000	-m_x,0,-m_z	-4.18000	0.00000	2.25000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mY1-	1	1	primary	2

Comments:

NPD
Cell parameters from a room temperature determination reported in this paper.
Atomic positions are not given. Here, also at room temperature, from an ICSD entry are used
The paper includes another structure under pressure with the same MSG, which slightly differs in the orientation of the spins on the plane ac. As this model under pressure does not include information on the unit cell and atomic positions under pressure, it cannot be included in this database.
The moment components are not given in the paper and are given here only approximately
The value of the Fe spin is more than double the one reported in another paper (see #1.653). The authors suggest that the previous model has some global scaling error in the calculation of the spin magnitude.

Comments (symmetry):

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

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

FeWO4 (#1.807)

FeWO₄ (#1.807)