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	{ 2₀₁₀ \| 0 }
3	-x,-y,-z,-1	{ -1' \| 0 }
4	x,-y,z,-1	{ m'₀₁₀ \| 0 }
(1/2,1/2,0) + set click here to show and hide
5	x+1/2,y+1/2,z,+1	{ 1 \| 1/2 1/2 0 }
6	-x+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
7	-x+1/2,-y+1/2,-z,-1	{ -1' \| 1/2 1/2 0 }
8	x+1/2,-y+1/2,z,-1	{ m'₀₁₀ \| 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	-1'
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Pt1	Pt	0.33345	0.25253	0.16729	8
Pt2	Pt	0.13766	0.00000	0.36450	4
Pt3	Pt	0.00000	0.24620	0.50000	4
Pt4	Pt	0.00000	0.24480	0.00000	4
B1	B	0.22400	0.00000	0.15000	4
B2	B	0.44600	0.00000	0.20600	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.32799	0.00000	0.66940	m_x,0,m_z	-1.46000	0.00000	2.31000
2	0.67201	0.00000	0.33060	-m_x,0,-m_z	1.46000	0.00000	-2.31000
(1/2,1/2,0) + set click here to show and hide
3	0.82799	0.50000	0.66940	m_x,0,m_z	-1.46000	0.00000	2.31000
4	0.17201	0.50000	0.33060	-m_x,0,-m_z	1.46000	0.00000	-2.31000

Atom	x	y	z
1	0.33345	0.25253	0.16729
2	0.66655	0.25253	0.83271
3	0.66655	0.74747	0.83271
4	0.33345	0.74747	0.16729
(1/2,1/2,0) + set click here to show and hide
5	0.83345	0.75253	0.16729
6	0.16655	0.75253	0.83271
7	0.16655	0.24747	0.83271
8	0.83345	0.24747	0.16729

Atom	x	y	z
1	0.13766	0.00000	0.36450
2	0.86234	0.00000	0.63550
(1/2,1/2,0) + set click here to show and hide
3	0.63766	0.50000	0.36450
4	0.36234	0.50000	0.63550

Atom	x	y	z
1	0.00000	0.24620	0.50000
2	0.00000	0.75380	0.50000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.74620	0.50000
4	0.50000	0.25380	0.50000

Atom	x	y	z
1	0.00000	0.24480	0.00000
2	0.00000	0.75520	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.74480	0.00000
4	0.50000	0.25520	0.00000

Atom	x	y	z
1	0.22400	0.00000	0.15000
2	0.77600	0.00000	0.85000
(1/2,1/2,0) + set click here to show and hide
3	0.72400	0.50000	0.15000
4	0.27600	0.50000	0.85000

Atom	x	y	z
1	0.44600	0.00000	0.20600
2	0.55400	0.00000	0.79400
(1/2,1/2,0) + set click here to show and hide
3	0.94600	0.50000	0.20600
4	0.05400	0.50000	0.79400

Reference: Leonid Salamakha, Oksana Sologub, Herwig Michor, Dmitry Khalyavin, Manh Duc Le, Devashibhai T. Adroja, Ernst Bauer, PHYSICAL REVIEW B (2025) 112 094453
DOI: 10.1103/pj8b-d5h9
Atomic positions from: ICSD #144823

Parent space group (paramagnetic phase): C2/m (#12)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 4.7 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
15.49820 5.52880 5.56000 90.00 105.37 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2/m' (#12.61) (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' (5.4.15)
    [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\|
Yb1	Yb	0.32799	0.00000	0.66940	4	m_x,0,m_z	-1.46	0.0	2.31	3.04

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.32799	0.00000	0.66940	m_x,0,m_z	-1.46000	0.00000	2.31000
2	0.67201	0.00000	0.33060	-m_x,0,-m_z	1.46000	0.00000	-2.31000
(1/2,1/2,0) + set click here to show and hide
3	0.82799	0.50000	0.66940	m_x,0,m_z	-1.46000	0.00000	2.31000
4	0.17201	0.50000	0.33060	-m_x,0,-m_z	1.46000	0.00000	-2.31000

[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
Position structure retrieved here from another work with a determination at room temperature

Comments (symmetry):

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

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

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

YbPt5B2 (#0.1136)

YbPt₅B₂ (#0.1136)