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,-x+z,+1	{ 2₀₀₁ \| 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,x-z,+1	{ m₀₀₁ \| 0 }
5	x,-y+1/2,x-z,-1	{ 2'₂₀₁ \| 0 1/2 0 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x,y+1/2,-x+z,-1	{ m'₂₀₁ \| 0 1/2 0 }
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,-x+z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,x-z,+1	m₀₀₁
5	x,-y,x-z,-1	2'₂₀₁
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,-x+z,-1	m'₂₀₁
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Cu1	Cu	0.66667	0.25000	0.33333	2
Ge1	Ge	0.33333	0.25000	0.66667	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	1.11000
2	0.00000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	1.11000

Atom	x	y	z
1	0.66667	0.25000	0.33333
2	0.33333	0.75000	0.66666

Atom	x	y	z
1	0.33333	0.25000	0.66667
2	0.66667	0.75000	0.33334

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: ICSD #106377

Parent space group (paramagnetic phase): P63/mmc (#194)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 10.3 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
4.29894 7.95928 4.29894 90.0000 120.000 90.0000
Transformation from parent structure: (a,c,-b;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cmc'm' (#63.463) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (c,2a+c,b;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\|
Ce1	Ce	0.00000	0.00000	0.00000	2	0,0,m_z	0.0	0.0	1.11(3)	1.11

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	1.11000
2	0.00000	0.50000	0.00000	0,0,m_z	0.00000	0.00000	1.11000

[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.
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, which is the (0,0,1) direction in the setting used in the paper)

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
2-dim irrep along a special direction
The monoclinic MSG assigned in the paper to the model is incorrect. Here the correct orthorhombic MSG is assigned, while the setting/unit cell used in the paper is maintained.

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

CeCuGe (#0.833)