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	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,y,z,-1	{ m'₁₀₀ \| 0 }
4	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
(1/2,1/2,0) + set click here to show and hide
5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x+1/2,-y+1/2,z+1/2,+1	{ 2₀₀₁ \| 1/2 1/2 1/2 }
7	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }
8	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	2₀₀₁
3	-x,y,z,-1	m'₁₀₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	y	z	Multiplicity
Ba1	Ba	0.13700	0.00000	4
F1	F	0.48120	0.33650	4
F2	F	0.30200	0.24270	4
F3	F	0.32910	0.75500	4
F4	F	0.93210	0.03500	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.40740	0.02390	0,m_y,m_z	0.00000	0.82900	0.05900
2	0.00000	0.59260	0.52390	0,-m_y,m_z	0.00000	-0.82900	0.05900
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.90740	0.02390	0,m_y,m_z	0.00000	0.82900	0.05900
4	0.50000	0.09260	0.52390	0,-m_y,m_z	0.00000	-0.82900	0.05900

Atom	x	y	z
1	0.00000	0.13700	0.00000
2	0.00000	0.86300	0.50000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.63700	0.00000
4	0.50000	0.36300	0.50000

Atom	x	y	z
1	0.00000	0.48120	0.33650
2	0.00000	0.51880	0.83650
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.98120	0.33650
4	0.50000	0.01880	0.83650

Atom	x	y	z
1	0.00000	0.30200	0.24270
2	0.00000	0.69800	0.74270
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.80200	0.24270
4	0.50000	0.19800	0.74270

Atom	x	y	z
1	0.00000	0.32910	0.75500
2	0.00000	0.67090	0.25500
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.82910	0.75500
4	0.50000	0.17090	0.25500

Atom	x	y	z
1	0.00000	0.93210	0.03500
2	0.00000	0.06790	0.53500
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.43210	0.03500
4	0.50000	0.56790	0.53500

Reference: A. Garcia-Castro, W. Ibarra-Hernandez, E. Bousquet and A.H. Romero, Physical Review Letters (2018) 121 117601.
DOI: 10.1103/physrevlett.121.117601
Atomic positions from: ICSD #9930

Parent space group (paramagnetic phase): Cmc2₁ (#36)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 275 K

Lattice parameters of the magnetic unit cell:
4.47600 13.97200 5.55100 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'c'2₁ (#36.176) (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'2 (7.4.23)
    [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\|
Cu1	Cu	0.00000	0.40740	0.02390	4	0,m_y,m_z	0.0	0.829	0.059	0.83

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.40740	0.02390	0,m_y,m_z	0.00000	0.82900	0.05900
2	0.00000	0.59260	0.52390	0,-m_y,m_z	0.00000	-0.82900	0.05900
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.90740	0.02390	0,m_y,m_z	0.00000	0.82900	0.05900
4	0.50000	0.09260	0.52390	0,-m_y,m_z	0.00000	-0.82900	0.05900

[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	2

Comments:

DFT calculation

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
Weak FM along z
Ferroelectric. Multiferroic.
Virtual parent paraelectric phase with Cmcm space group
When considered from the parent Cmcm symmetry, the weak FM mz component is a secondary component, which is switchable with the polarization.
The allowed mz component is correlated with the structural polar distortion reducing the symmetry to Cmc2_1.

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

BaCuF4 (#0.191)

BaCuF₄ (#0.191)