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	{ 2'₀₀₁ \| 0 }
3	y+1/2,x+1/2,z,-1	{ m'_1-10 \| 1/2 1/2 0 }
4	-y+1/2,-x+1/2,z,+1	{ m₁₁₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,-1	2'₀₀₁
3	y,x,z,-1	m'_1-10
4	-y,-x,z,+1	m₁₁₀

Label	Atom type	x	y	z	Multiplicity
Co1	Co	0.0000	0.0000	0.0000	2
Ge1_1	Ge	0.5000	0.0000	0.7992(1)	1
Ge1_2	Ge	0.0000	0.5000	0.2008(1)	1
Ge2_1	Ge	0.0000	0.5000	0.8108(1)	1
Ge2_2	Ge	0.5000	0.0000	0.1892(1)	1
Ge3_1	Ge	0.2810(1)	0.7810(1)	0.5876(1)	2
Ge3_2	Ge	0.7810(1)	0.7190(1)	0.4124(1)	2
Al1_1	Al	0.7080(3)	0.7920(3)	0.5721(1)	2
Al1_2	Al	0.7920(3)	0.2920(3)	0.4279(1)	2
Al2_1	Al	0.0000	0.5000	0.6469(2)	1
Al2_2	Al	0.5000	0.0000	0.3531(2)	1
Al3_1	Al	0.7443(2)	0.7557(2)	0.9165(2)	2
Al3_2	Al	0.7557(2)	0.2557(2)	0.0835(2)	2
Al4_1	Al	0.2564(2)	0.7564(2)	0.9159(2)	2
Al4_2	Al	0.7564(2)	0.7436(2)	0.0841(2)	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.74360	m_x,m_y,0	0.08300	-0.37400	0.00000
2	0.50000	0.50000	0.74360	m_y,m_x,0	-0.37400	0.08300	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25640	m_x,m_y,0	0.37400	-0.08300	0.00000
2	0.50000	0.50000	0.25640	m_y,m_x,0	-0.08300	0.37400	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.50000	0.00000

Atom	x	y	z
1	0.50000	0.00000	0.79920

Atom	x	y	z
1	0.00000	0.50000	0.20080

Atom	x	y	z
1	0.00000	0.50000	0.81080

Atom	x	y	z
1	0.50000	0.00000	0.18920

Atom	x	y	z
1	0.28100	0.78100	0.58760
2	0.71900	0.21900	0.58760

Atom	x	y	z
1	0.78100	0.71900	0.41240
2	0.21900	0.28100	0.41240

Atom	x	y	z
1	0.70800	0.79200	0.57210
2	0.29200	0.20800	0.57210

Atom	x	y	z
1	0.79200	0.29200	0.42790
2	0.20800	0.70800	0.42790

Atom	x	y	z
1	0.00000	0.50000	0.64690

Atom	x	y	z
1	0.50000	0.00000	0.35310

Atom	x	y	z
1	0.74430	0.75570	0.91650
2	0.25570	0.24430	0.91650

Atom	x	y	z
1	0.75570	0.25570	0.08350
2	0.24430	0.74430	0.08350

Atom	x	y	z
1	0.25640	0.75640	0.91590
2	0.74360	0.24360	0.91590

Atom	x	y	z
1	0.75640	0.74360	0.08410
2	0.24360	0.25640	0.08410

Reference: M. O. Ajeesh, A. O. Scheie, Yu Liu, L. Keller, S. M. Thomas, P. F. S. Rosa, E. D. Bauer, Phys. Rev. B (2025) 112 075155
DOI: 10.1103/73sf-r86t
Atomic positions from: N. J. Ghimire et al., Phys. Rev. B 93, 205141 (2016), DOI: 10.1103/PhysRevB.93.205141

Parent space group (paramagnetic phase): P-42₁m (#113)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 1.9 K
Experiment Temperature: 0.1 K

Lattice parameters of the magnetic unit cell:
5.9158(3) 5.9158(3) 15.3635(19) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Cm'm2' (#35.167) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,a+b,c;1/2,0,0)
    [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_1	Ce	0.0000	0.0000	0.7436(1)	2	m_x,m_y,0	0.083	-0.374	0.0	0.38
Ce1_2	Ce	0.0000	0.0000	0.2564(1)	2	m_x,m_y,0	0.374	-0.083	0.0	0.38

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.74360	m_x,m_y,0	0.08300	-0.37400	0.00000
2	0.50000	0.50000	0.74360	m_y,m_x,0	-0.37400	0.08300	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.25640	m_x,m_y,0	0.37400	-0.08300	0.00000
2	0.50000	0.50000	0.25640	m_y,m_x,0	-0.08300	0.37400	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
mGM5	2	2	special	primary	8

Comments:

NPD.
Representational analysis and Rietveld refinement were performed with the FULLPROF suite.
The article does not report the positional structure. The complete positional structure included here is the 296 K structure reported by N. J. Ghimire et al., Phys. Rev. B 93, 205141 (2016).

Comments (symmetry):

k-maximal meagnetic symmetry
2-dim irrep along a special direction
The two independent Ce moments are symmetrically canted about [-1 1 0], with an iangle of 65(4) degrees.

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

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