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	{ m₁₀₀ \| 0 }
3	x,-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
4	-x,-y,z+1/2,-1	{ 2'₀₀₁ \| 0 0 1/2 }
(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	{ m₁₀₀ \| 1/2 1/2 0 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
8	-x+1/2,-y+1/2,z+1/2,-1	{ 2'₀₀₁ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,z,+1	m₁₀₀
3	x,-y,z,-1	m'₀₁₀
4	-x,-y,z,-1	2'₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ce1	Ce	0.00000	0.00000	0.00000	1	4	m_x,0,0	0.95(2)	0.0	0.0	0.95

Label	Atom type	y	z	Occupancy	Multiplicity
Au1	Au	0.33333	0.78710	0.8	4
Cu1	Cu	0.33333	0.78710	0.2	4
Ge1	Ge	0.33333	0.24160	1	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	0.95000	0.00000	0.00000
2	0.00000	0.00000	0.50000	m_x,0,0	0.95000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.00000	m_x,0,0	0.95000	0.00000	0.00000
4	0.50000	0.50000	0.50000	m_x,0,0	0.95000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.33333	0.78710
2	0.00000	0.66667	0.28710
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.83333	0.78710
4	0.50000	0.16667	0.28710

Atom	x	y	z
1	0.00000	0.33333	0.78710
2	0.00000	0.66667	0.28710
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.83333	0.78710
4	0.50000	0.16667	0.28710

Atom	x	y	z
1	0.00000	0.33333	0.24160
2	0.00000	0.66667	0.74160
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.83333	0.24160
4	0.50000	0.16667	0.74160

Reference: S. Shin, V. Pomjakushin, M. Bartkowiak, M. Medarde, T. Shang, D.J. Gawryluk, E. Pomjakushina, J. Magn. Magn. Mater. (2022) 551 169147
DOI: 10.1016/j.jmmm.2022.169147
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃mc (#186)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 7.5 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
4.4562 7.7184 7.8464 90.0000 90.0000 90.0000
Transformation from parent structure: (-b,2a+b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmc'2₁' (#36.175) (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'm2' (7.3.22)
    [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\|
Ce1	Ce	0.00000	0.00000	0.00000	4	m_x,0,0	0.95(2)	0.0	0.0	0.95

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,0,0	0.95000	0.00000	0.00000
2	0.00000	0.00000	0.50000	m_x,0,0	0.95000	0.00000	0.00000
(1/2,1/2,0) + set click here to show and hide
3	0.50000	0.50000	0.00000	m_x,0,0	0.95000	0.00000	0.00000
4	0.50000	0.50000	0.50000	m_x,0,0	0.95000	0.00000	0.00000

[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
mGM6	2	2	special	primary	1

Comments:

NPD
Position structure from a determination at 15K.
The difference pattern was obtained by subtracting 15 K pattern from 1.5 K pattern.
Ferromagnet
FM along a in the standard setting of the MSG (i.e. along (0,1,0) or symmetry equivalent directions in the hexagonal parent setting)

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
2-dim irrep along a special direction

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

CeAu0.8Cu0.2Ge (#0.1040)

CeAu_0.8Cu_0.2Ge (#0.1040)