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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,z,+1	2₀₀₁
4	x,-y,-z,+1	2₁₀₀
5	-x,-y,-z,+1	-1
6	x,-y,z,+1	m₀₁₀
7	x,y,-z,+1	m₀₀₁
8	-x,y,z,+1	m₁₀₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1	Sr	0.50700	0.46900	0.75000	0.15	4
O1	O	0.54600	0.01900	0.75000	1.	4
O2	O	0.71700	0.28900	0.04990	1.	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50700	0.46900	0.75000	0,0,m_z	-2.20000
2	0.99300	0.96900	0.75000	0,0,-m_z	2.20000
3	0.49300	0.53100	0.25000	0,0,m_z	-2.20000
4	0.00700	0.03100	0.25000	0,0,-m_z	2.20000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.57000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.57000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.57000
4	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-2.57000

Atom	x	y	z
1	0.50700	0.46900	0.75000
2	0.99300	0.96900	0.75000
3	0.49300	0.53100	0.25000
4	0.00700	0.03100	0.25000

Atom	x	y	z
1	0.54600	0.01900	0.75000
2	0.95400	0.51900	0.75000
3	0.45400	0.98100	0.25000
4	0.04600	0.48100	0.25000

Atom	x	y	z
1	0.71700	0.28900	0.04990
2	0.78300	0.78900	0.45010
3	0.28300	0.71100	0.54990
4	0.21700	0.21100	0.95010
5	0.28300	0.71100	0.95010
6	0.21700	0.21100	0.54990
7	0.71700	0.28900	0.45010
8	0.78300	0.78900	0.04990

Reference: K. R. Chakraborty, S. Mukherjee, S. D. Kaushik, S. Rayaprol, C. L. Prajapat, M. R. Singh, V. Siruguri, A. K. Tyagi, S. M. Yusuf, Journal of Magnetism and Magnetic Materials (2014) 361 81 - 87
DOI: 10.1016/j.jmmm.2014.02.018
Atomic positions from: ICSD #191202

Parent space group (paramagnetic phase): Pbnm (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.41900 5.46670 7.67200 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) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;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\|
Nd1	Nd	0.50700	0.46900	0.75000	0.85	4	0,0,m_z	0.0	0.0	-2.2(2)	2.20
Cr1	Cr	0.50000	0.00000	0.00000	1.	4	m_x,m_y,m_z	0.0	2.57(7)	0.0	2.57

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.50700	0.46900	0.75000	0,0,m_z	-2.20000
2	0.99300	0.96900	0.75000	0,0,-m_z	2.20000
3	0.49300	0.53100	0.25000	0,0,m_z	-2.20000
4	0.00700	0.03100	0.25000	0,0,-m_z	2.20000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.57000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.57000
3	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.57000
4	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-2.57000

[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	4

Comments:

NPD
Non-standard parent setting Pbnm
Transition temperature not given.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
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

Nd0.85Sr0.15CrO3 (#0.678)

Nd_0.85Sr_0.15CrO₃ (#0.678)