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	{ 2₁₀₀ \| 1/2 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }
5	-x,y,-z+1/2,-1	{ 2'₀₁₀ \| 0 0 1/2 }
6	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
7	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
8	x+1/2,y+1/2,-z+1/2,-1	{ m'₀₀₁ \| 1/2 1/2 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	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
W1	W	0.00000	0.38710	0.25000	4
O1	O	0.25000	0.04180	0.58100	8
O2	O	0.27000	0.12810	0.06800	8
O3	O	0.28500	0.20570	0.59400	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.05720	0.25000	m_x,0,m_z	3.60000
2	0.50000	0.44280	0.75000	m_x,0,-m_z	-3.60000
3	0.00000	0.94280	0.75000	m_x,0,m_z	3.60000
4	0.50000	0.55720	0.25000	m_x,0,-m_z	-3.60000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.72570	0.25000	m_x,0,m_z	4.50000
2	0.50000	0.77430	0.75000	m_x,0,-m_z	-4.50000
3	0.00000	0.27430	0.75000	m_x,0,m_z	4.50000
4	0.50000	0.22570	0.25000	m_x,0,-m_z	-4.50000

Atom	x	y	z
1	0.00000	0.38710	0.25000
2	0.50000	0.11290	0.75000
3	0.00000	0.61290	0.75000
4	0.50000	0.88710	0.25000

Atom	x	y	z
1	0.25000	0.04180	0.58100
2	0.75000	0.45820	0.41900
3	0.75000	0.95820	0.41900
4	0.25000	0.54180	0.58100
5	0.75000	0.04180	0.91900
6	0.25000	0.45820	0.08100
7	0.25000	0.95820	0.08100
8	0.75000	0.54180	0.91900

Atom	x	y	z
1	0.27000	0.12810	0.06800
2	0.77000	0.37190	0.93200
3	0.73000	0.87190	0.93200
4	0.23000	0.62810	0.06800
5	0.73000	0.12810	0.43200
6	0.23000	0.37190	0.56800
7	0.27000	0.87190	0.56800
8	0.77000	0.62810	0.43200

Atom	x	y	z
1	0.28500	0.20570	0.59400
2	0.78500	0.29430	0.40600
3	0.71500	0.79430	0.40600
4	0.21500	0.70570	0.59400
5	0.71500	0.20570	0.90600
6	0.21500	0.29430	0.09400
7	0.28500	0.79430	0.09400
8	0.78500	0.70570	0.90600

Reference: M. Sretenovic, S. Okamoto, G. Peiker, T. X. Tang, H. Zhang, C. Q. Xu, T. W. Heitmann, Q. Zhang, C. R. dela Cruz, X. Ke, PHYSICAL REVIEW B (2021) 104 134413
DOI: 10.1103/PhysRevB.104.134413
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pbcn (#60)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 235.7(7) K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
4.56200 16.69900 4.95300 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pbc'n' (#60.423) (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\|
Fe1	Fe	0.00000	0.05720	0.25000	4	m_x,0,m_z	0.0	0.0	3.6(1)	3.60
Fe2	Fe	0.00000	0.72570	0.25000	4	m_x,0,m_z	0.0	0.0	4.5(1)	4.50

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.05720	0.25000	m_x,0,m_z	3.60000
2	0.50000	0.44280	0.75000	m_x,0,-m_z	-3.60000
3	0.00000	0.94280	0.75000	m_x,0,m_z	3.60000
4	0.50000	0.55720	0.25000	m_x,0,-m_z	-3.60000

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.72570	0.25000	m_x,0,m_z	4.50000
2	0.50000	0.77430	0.75000	m_x,0,-m_z	-4.50000
3	0.00000	0.27430	0.75000	m_x,0,m_z	4.50000
4	0.50000	0.22570	0.25000	m_x,0,-m_z	-4.50000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	4

Comments:

NPD
Position structure from a determination at 4K
This phase is claimed to coexist with another phase with a different MSG (Pb'cn) with the proportions 24% and 76%, respectively (see #0.814). The Fe moments were constrained to have the same magnitudes in the two coexisting phases. It is not clear from the paper whether all possible simpler models with a single phase, including those of lower symmetries, were checked as possible alternatives .
The paper assigns a single MSG to the system as a whole, which is necessarily wrong, as a single MSG cannot be attributed to a system with two coexisting phases of different symmetries.

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

Fe2WO6 (#0.813)

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