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,-x+y,-z+1/2,+1	{ 2₀₁₀ \| 0 0 1/2 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x,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,-x+y,-z,+1	2₀₁₀
3	-x,-y,-z,-1	-1'
4	x,x-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Nb1	Nb	0.00000	0.00000	0.14266	4
O1_1	O	0.66090	0.97630	0.08520	4
O1_2	O	0.02370	0.68460	0.08520	4
O1_3	O	0.31540	0.33910	0.08520	4
O2_1	O	0.28530	0.00000	0.25000	4
O2_2	O	0.00000	0.28530	0.25000	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.19330	m_x,m_y,m_z	-4.06000	-1.85000
2	0.66667	0.33334	0.30670	-m_x,-m_x+m_y,-m_z	4.06000	2.21000
3	0.66667	0.33333	0.80670	-m_x,-m_y,-m_z	4.06000	1.85000
4	0.33333	0.66666	0.69330	m_x,m_x-m_y,m_z	-4.06000	-2.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.98600	m_x,m_y,m_z	-4.06000	-1.85000
2	0.66667	0.33334	0.51400	-m_x,-m_x+m_y,-m_z	4.06000	2.21000
3	0.66667	0.33333	0.01400	-m_x,-m_y,-m_z	4.06000	1.85000
4	0.33333	0.66666	0.48600	m_x,m_x-m_y,m_z	-4.06000	-2.21000

Atom	x	y	z
1	0.00000	0.00000	0.14266
2	0.00000	0.00000	0.35734
3	0.00000	0.00000	0.85734
4	0.00000	0.00000	0.64266

Atom	x	y	z
1	0.66090	0.97630	0.08520
2	0.33910	0.31540	0.41480
3	0.33910	0.02370	0.91480
4	0.66090	0.68460	0.58520

Atom	x	y	z
1	0.02370	0.68460	0.08520
2	0.97630	0.66090	0.41480
3	0.97630	0.31540	0.91480
4	0.02370	0.33910	0.58520

Atom	x	y	z
1	0.31540	0.33910	0.08520
2	0.68460	0.02370	0.41480
3	0.68460	0.66090	0.91480
4	0.31540	0.97630	0.58520

Atom	x	y	z
1	0.28530	0.00000	0.25000
2	0.71470	0.71470	0.25000
3	0.71470	0.00000	0.75000
4	0.28530	0.28530	0.75000

Atom	x	y	z
1	0.00000	0.28530	0.25000
2	0.00000	0.71470	0.75000

Reference: L. Ding, M. Lee, E.S. Choi, J. Zhang, Y. Wu, R. Sinclair, B.C. Chakoumakos, Y. Chai, H. Zhou and H. Cao, Physical Review Materials (2020) 4 084403.
DOI: 10.1103/physrevmaterials.4.084403
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3c1 (#165)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 97 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.2118 5.2118 14.2037 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2/c' (#15.88) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (2a+b,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m' (5.4.15)
    [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\|
Fe2	Fe	0.33333	0.66667	0.19330	4	m_x,m_y,m_z	-4.06	-1.85	0.0	3.52
Fe1	Fe	0.33333	0.66667	0.98600	4	m_x,m_y,m_z	-4.06	-1.85	0.0	3.52

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.19330	m_x,m_y,m_z	-4.06000	-1.85000
2	0.66667	0.33334	0.30670	-m_x,-m_x+m_y,-m_z	4.06000	2.21000
3	0.66667	0.33333	0.80670	-m_x,-m_y,-m_z	4.06000	1.85000
4	0.33333	0.66666	0.69330	m_x,m_x-m_y,m_z	-4.06000	-2.21000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33333	0.66667	0.98600	m_x,m_y,m_z	-4.06000	-1.85000
2	0.66667	0.33334	0.51400	-m_x,-m_x+m_y,-m_z	4.06000	2.21000
3	0.66667	0.33333	0.01400	-m_x,-m_y,-m_z	4.06000	1.85000
4	0.33333	0.66666	0.48600	m_x,m_x-m_y,m_z	-4.06000	-2.21000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes	presence
mGM3-	2	2	special	primary	4
mGM1-	1	1		secondary	2	no

Comments:

NSD
Position structure from a measurement at 120K
A structural phase transition to a monoclinic phase, with space group C2/c for the atomic positions, takes place at 70K, below T_N. This monoclinic structural distortion is not included in the present model, which is described taking as reference the trigonal paramagnetic structure.
Linear magnetoelectric

Comments (symmetry):

1k magnetic structure
2-dim irrep along a special direction as primary
A secondary irrep component is possible. It corresponds to the symmetry-allowed but null mz components at both Fe sites.

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

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