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,z,+1	{ m₀₁₀ \| 1/2 0 0 }
3	-x,-y,z,-1	{ 2'₀₀₁ \| 0 }
4	-x+1/2,y,z,-1	{ m'₁₀₀ \| 1/2 0 0 }
(1/2,1/2,1/2) + set click here to show and hide
5	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
6	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }
7	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }
8	-x,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 0 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,z,+1	m₀₁₀
3	-x,-y,z,-1	2'₀₀₁
4	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Bi	Bi	0.25000	0.52000	-0.07480	1.0000	4
O1	O	0.04720	0.76870	0.28550	1.0000	8
O2	O	0.25000	0.07260	0.06520	1.0000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	2.20000	0.00000	0.00000
2	0.50000	0.00000	0.00000	-m_x,m_y,0	-2.20000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.50000	m_x,m_y,0	2.20000	0.00000	0.00000
4	0.00000	0.50000	0.50000	-m_x,m_y,0	-2.20000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	2.20000	0.00000	0.00000
2	0.50000	0.00000	0.00000	-m_x,m_y,0	-2.20000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.50000	m_x,m_y,0	2.20000	0.00000	0.00000
4	0.00000	0.50000	0.50000	-m_x,m_y,0	-2.20000	0.00000	0.00000

Atom	x	y	z
1	0.25000	0.52000	0.92520
2	0.75000	0.48000	0.92520
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.02000	0.42520
4	0.25000	0.98000	0.42520

Atom	x	y	z
1	0.04720	0.76870	0.28550
2	0.54720	0.23130	0.28550
3	0.95280	0.23130	0.28550
4	0.45280	0.76870	0.28550
(1/2,1/2,1/2) + set click here to show and hide
5	0.54720	0.26870	0.78550
6	0.04720	0.73130	0.78550
7	0.45280	0.73130	0.78550
8	0.95280	0.26870	0.78550

Atom	x	y	z
1	0.25000	0.07260	0.06520
2	0.75000	0.92740	0.06520
(1/2,1/2,1/2) + set click here to show and hide
3	0.75000	0.57260	0.56520
4	0.25000	0.42740	0.56520

Reference: D.D. Khalyavin, A.N. Salak, N.M. Olekhnovich, A.V. Pushkarev, Y.V. Radyush, P. Manuel, I.P. Raevski, M.L. Zheludkevich and M.G.S. Ferreira, Physical Review B (2014) 89.
DOI: 10.1103/physrevb.89.174414
Atomic positions from: same reference

Parent space group (paramagnetic phase): Ima2 (#46)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 220 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.8749 5.7554 5.8042 90.0000 90.0000 90.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Im'a2' (#46.243) (standard setting)
    [View symmetry operations]
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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe	Fe	0.00000	0.00000	0.00000	0.5000	4	m_x,m_y,0	2.2	0.0	0.0	2.20
Sc	Sc	0.00000	0.00000	0.00000	0.5000	4	m_x,m_y,0	2.2	0.0	0.0	2.20

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	2.20000	0.00000	0.00000
2	0.50000	0.00000	0.00000	-m_x,m_y,0	-2.20000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.50000	m_x,m_y,0	2.20000	0.00000	0.00000
4	0.00000	0.50000	0.50000	-m_x,m_y,0	-2.20000	0.00000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	2.20000	0.00000	0.00000
2	0.50000	0.00000	0.00000	-m_x,m_y,0	-2.20000	0.00000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
3	0.50000	0.50000	0.50000	m_x,m_y,0	2.20000	0.00000	0.00000
4	0.00000	0.50000	0.50000	-m_x,m_y,0	-2.20000	0.00000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM4	1	1	primary

Comments:

NPD
weak ferromagnetism is allowed along the b-axis.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
allowed ferromagnetic my component. It transforms as mGM4.

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

BiFe0.5Sc0.5O3 (#0.67)

BiFe_0.5Sc_0.5O₃ (#0.67)