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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.460	0.25	0.106	4
O2	O	0.3030	0.0556	-0.3079	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.07170	0.25000	0.98200	m_x,0,m_z	0.27000
2	0.42830	0.75000	0.48200	-m_x,0,m_z	-0.27000
3	0.92830	0.75000	0.01800	m_x,0,m_z	0.27000
4	0.57170	0.25000	0.51800	-m_x,0,m_z	-0.27000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.11000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-2.11000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	2.11000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-2.11000

Atom	x	y	z
1	0.46000	0.25000	0.10600
2	0.04000	0.75000	0.60600
3	0.54000	0.75000	0.89400
4	0.96000	0.25000	0.39400

Atom	x	y	z
1	0.30300	0.05560	0.69210
2	0.19700	0.94440	0.19210
3	0.69700	0.94440	0.30790
4	0.80300	0.05560	0.80790
5	0.80300	0.44440	0.80790
6	0.69700	0.55560	0.30790
7	0.19700	0.55560	0.19210
8	0.30300	0.44440	0.69210

Reference: Vishesh Sharma, Gaurav Gautam, Poonam Yadav, Chin-Wei Wang, Kaya Wei, N. P. Lalla, Theo Siegrist, Shivani Sharma, PHYSICAL REVIEW MATERIALS (2026) 10 024406
DOI: 10.1103/2bh3-t78c
Atomic positions from: ICSD #251104

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

Transition Temperature: 125 K
Experiment Temperature: 50 K

Lattice parameters of the magnetic unit cell:
5.4931 7.4891 5.2023 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (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'm (8.4.27)
    [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\|
Tm1	Tm	0.0717	0.25	-0.018	4	m_x,0,m_z	0.27(16)	0.0	0.0	0.27
Cr1	Cr	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	2.11(17)	0.0	2.11

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.07170	0.25000	0.98200	m_x,0,m_z	0.27000
2	0.42830	0.75000	0.48200	-m_x,0,m_z	-0.27000
3	0.92830	0.75000	0.01800	m_x,0,m_z	0.27000
4	0.57170	0.25000	0.51800	-m_x,0,m_z	-0.27000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.11000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	-2.11000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	2.11000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-2.11000

[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	3

Comments:

NPD
Positional structure from a determination at 200K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
FM along the (0 0 1) direction

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

TmCrO3 (#0.1134)

TmCrO₃ (#0.1134)