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+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 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
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Y1	Y	0.06820	0.25000	0.98280	4
O1	O	0.46430	0.25000	0.10390	4
O2	O	0.30200	0.05390	0.69350	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-2.45000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.45000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.45000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.45000

Atom	x	y	z
1	0.06820	0.25000	0.98280
2	0.93180	0.75000	0.01720
3	0.56820	0.25000	0.51720
4	0.43180	0.75000	0.48280

Atom	x	y	z
1	0.46430	0.25000	0.10390
2	0.53570	0.75000	0.89610
3	0.96430	0.25000	0.39610
4	0.03570	0.75000	0.60390

Atom	x	y	z
1	0.30200	0.05390	0.69350
2	0.69800	0.55390	0.30650
3	0.69800	0.94610	0.30650
4	0.30200	0.44610	0.69350
5	0.80200	0.44610	0.80650
6	0.19800	0.94610	0.19350
7	0.19800	0.55390	0.19350
8	0.80200	0.05390	0.80650

Reference: Y. Zhu, Y. Fu, B. Tu, T. Li, J. Miao, Q. Zhao, S. Wu, J. Xia, P. Zhou, A. Huq, W. Schmidt, D. Ouyang, Z. Tang, Z. He, H.-F. Li, PHYSICAL REVIEW MATERIALS (2020) 4 094409
DOI: 10.1103/PhysRevMaterials.4.094409
Atomic positions from: same reference

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

Transition Temperature: 141.5(1) K
Experiment Temperature: 12 K

Lattice parameters of the magnetic unit cell:
5.51890 7.52050 5.23230 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (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\|
Cr1	Cr	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	0.0	0.0	-2.45(6)	2.45

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-2.45000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	2.45000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.45000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.45000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	3

Comments:

NPD and NSD
The precise composition of the material is reported to be Y0.97(2)Cr0.98(2)O3.00(2)
FM along b

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep

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https://www.cryst.ehu.es

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

YCrO3 (#0.947)

YCrO₃ (#0.947)