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

Label	Atom type	x	y	z	Multiplicity
O1	O	0.1061(4)	0.4629(4)	0.2500	4
O2	O	0.6929(3)	0.3012(3)	0.05456(2)	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.98060	0.06850	0.25000	0,0,m_z	5.37000
2	0.01940	0.93150	0.75000	0,0,m_z	5.37000
3	0.51940	0.56850	0.25000	0,0,-m_z	-5.37000
4	0.48060	0.43150	0.75000	0,0,-m_z	-5.37000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.55000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.55000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.55000
4	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-2.55000

Atom	x	y	z
1	0.10610	0.46290	0.25000
2	0.89390	0.53710	0.75000
3	0.39390	0.96290	0.25000
4	0.60610	0.03710	0.75000

Atom	x	y	z
1	0.69290	0.30120	0.05456
2	0.30710	0.69880	0.55456
3	0.30710	0.69880	0.94544
4	0.69290	0.30120	0.44544
5	0.80710	0.80120	0.44544
6	0.19290	0.19880	0.94544
7	0.19290	0.19880	0.55456
8	0.80710	0.80120	0.05456

Reference: S. Yano, Chin-Wei Wang, Yinghao Zhu, Kaitong Sun, Hai-Feng Li, Phys. Rev. B (2023) 108 174406
DOI: 10.1103/PhysRevB.108.174406
Atomic positions from: same reference

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)

Transition Temperature: 9.3 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.2226(2) 5.5162(2) 7.5192(3) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma.1 (#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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Er1	Er	-0.0194(4)	0.0685(3)	0.2500	4	0,0,m_z	0.0	0.0	5.37(2)	5.37
Cr1	Cr	0.5000	0.0000	0.0000	4	m_x,m_y,m_z	0.0	2.55(3)	0.0	2.55

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.98060	0.06850	0.25000	0,0,m_z	5.37000
2	0.01940	0.93150	0.75000	0,0,m_z	5.37000
3	0.51940	0.56850	0.25000	0,0,-m_z	-5.37000
4	0.48060	0.43150	0.75000	0,0,-m_z	-5.37000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.55000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.55000
3	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.55000
4	0.00000	0.50000	0.00000	m_x,-m_y,-m_z	-2.55000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM1+	1	1	general	primary	4

Comments:

NPD.
Positional structure from a determination at 300K

Comments (symmetry):

k-maximal magnetic symmetry
1-dim irrep

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

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

ErCrO3 (#0.1169)

ErCrO₃ (#0.1169)