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,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 0 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Li1	Li	0.01700	0.64000	0.10500	4
S1	S	0.34200	0.30960	0.30690	4
O1	O	0.19020	0.42080	0.15610	4
O2	O	0.20230	0.13280	0.24580	4
O3	O	0.28830	0.35380	0.45390	4
O4	O	0.68020	0.30160	0.38030	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,m_z	2.29000	0.00000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.29000	0.00000	0.00000

Atom	x	y	z
1	0.01700	0.64000	0.10500
2	0.98300	0.14000	0.39500
3	0.98300	0.36000	0.89500
4	0.01700	0.86000	0.60500

Atom	x	y	z
1	0.34200	0.30960	0.30690
2	0.65800	0.80960	0.19310
3	0.65800	0.69040	0.69310
4	0.34200	0.19040	0.80690

Atom	x	y	z
1	0.19020	0.42080	0.15610
2	0.80980	0.92080	0.34390
3	0.80980	0.57920	0.84390
4	0.19020	0.07920	0.65610

Atom	x	y	z
1	0.20230	0.13280	0.24580
2	0.79770	0.63280	0.25420
3	0.79770	0.86720	0.75420
4	0.20230	0.36720	0.74580

Atom	x	y	z
1	0.28830	0.35380	0.45390
2	0.71170	0.85380	0.04610
3	0.71170	0.64620	0.54610
4	0.28830	0.14620	0.95390

Atom	x	y	z
1	0.68020	0.30160	0.38030
2	0.31980	0.80160	0.11970
3	0.31980	0.69840	0.61970
4	0.68020	0.19840	0.88030

Reference: S. Singh, P. K. Jha, M. Avdeev, W. Zhang, K. Jayanthi, A. Navrotsky, H. N. Alshareef, P. Barpanda, Chem. Mater. (2021) 33 6108 - 6119
DOI: 10.1021/acs.chemmater.1c01669
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#14)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 15 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
4.95705 7.98479 8.70763 90.0000 121.865 90.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (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: 2/m.1 (5.1.12)
    [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\|
Ni1	Ni	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	2.29(6)	0.0	0.0	2.29

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,m_z	2.29000	0.00000	0.00000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.29000	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	number of modes
mGM1+	1	1	primary	2

Comments:

NPD
Polymorph

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
FM along b

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

Li2Ni(SO4)2 (#0.714)

Li₂Ni(SO₄)₂ (#0.714)