MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 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	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity
La1	La	0.97330	0.25000	0.00690	0.744	4
Bi1	Bi	0.97330	0.25000	0.00690	0.256	4
Cr1	Cr	0.00000	0.00000	0.50000	0.523	4
O1	O	0.51330	0.25000	0.91800	1.	4
O2	O	0.71590	0.03500	0.28030	1.	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	3.30000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	3.30000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-3.30000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-3.30000

Atom	x	y	z
1	0.97330	0.25000	0.00690
2	0.47330	0.25000	0.49310
3	0.02670	0.75000	0.99310
4	0.52670	0.75000	0.50690

Atom	x	y	z
1	0.97330	0.25000	0.00690
2	0.47330	0.25000	0.49310
3	0.02670	0.75000	0.99310
4	0.52670	0.75000	0.50690

Atom	x	y	z
1	0.00000	0.00000	0.50000
2	0.50000	0.50000	0.00000
3	0.00000	0.50000	0.50000
4	0.50000	0.00000	0.00000

Atom	x	y	z
1	0.51330	0.25000	0.91800
2	0.01330	0.25000	0.58200
3	0.48670	0.75000	0.08200
4	0.98670	0.75000	0.41800

Atom	x	y	z
1	0.71590	0.03500	0.28030
2	0.21590	0.46500	0.21970
3	0.28410	0.53500	0.71970
4	0.78410	0.96500	0.78030
5	0.28410	0.96500	0.71970
6	0.78410	0.53500	0.78030
7	0.71590	0.46500	0.28030
8	0.21590	0.03500	0.21970

Reference: S. Ivanov, P. Beran, G. Bazuev, R. Tellgren, T. Sarkar, P. Nordblad and R. Mathieu, Journal of Solid State Chemistry (2017) 254 166-177.
DOI: 10.1016/j.jssc.2017.06.031
Atomic positions from: ICSD #258320

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 350 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
5.51640 7.79070 5.52090 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (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: mmm.1 (8.1.24)
    [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\|
Fe1	Fe	0.00000	0.00000	0.50000	0.477	4	m_x,m_y,m_z	3.3	0.0	0.0	3.30

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	3.30000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	3.30000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-3.30000
4	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-3.30000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1	1	1	primary	3

Comments:

NPD
Similar structures reported for other compositions varying the ratio of Fe/Cr
The moment given here to Fe is associated to the Fe/Cr site as a whole
Moment is only approximate (estimated from a figure of the reference)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary

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

For comments, please mail to
administrador.bcs@ehu.eus

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

La0.75Bi0.25Fe0.5Cr0.5O3 (#0.373)

La_0.75Bi_0.25Fe_0.5Cr_0.5O₃ (#0.373)