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+1/2,-2x+y,-z,+1	{ 2₀₁₀ \| 1/2 0 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,2x-y,z,+1	{ m₀₁₀ \| 1/2 0 0 }
(1/2,0,0)' + set click here to show and hide
5	x+1/2,y,z,-1	{ 1' \| 1/2 0 0 }
6	-x,-2x+y,-z,-1	{ 2'₀₁₀ \| 0 }
7	-x+1/2,-y,-z,-1	{ -1' \| 1/2 0 0 }
8	x,2x-y,z,-1	{ m'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-2x+y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,2x-y,z,+1	m₀₁₀
1' + set click here to show and hide
5	x,y,z,-1	1'
6	-x,-2x+y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,2x-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Li1	Li	0.00000	0.00000	0.50000	0.89	2
Li3	Li	0.16667	0.66667	0.64340	0.95	4
Bi1	Bi	0.16667	0.66667	0.25430	1.	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	2m_y,m_y,m_z	0.92000	0.46000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.00000	0.00000	-2m_y,-m_y,-m_z	-0.92000	-0.46000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.50000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.00000	0.50000

Atom	x	y	z
1	0.16667	0.66667	0.64340
2	0.33333	0.33333	0.35660
(1/2,0,0)' + set click here to show and hide
3	0.66667	0.66667	0.64340
4	0.83333	0.33333	0.35660

Atom	x	y	z
1	0.16667	0.66667	0.25430
2	0.33333	0.33333	0.74570
(1/2,0,0)' + set click here to show and hide
3	0.66667	0.66667	0.25430
4	0.83333	0.33333	0.74570

Reference: M. M. Bordelon, R. Yamamoto, M. O. Ajeesh, C. Girod, J. Wampler, P. Sherpa, A. P. Dioguardi, J. D. Thompson, S. Calder, V. Zapf, F. Ronning, S. M. Thomas, E. D. Bauer, M. Hirata, P. F. S. Rosa, PHYSICAL REVIEW B (2025) 111 094401
DOI: 10.1103/PhysRevB.111.094401
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-3m1 (#164)
Propagation vector: k1 (1/2, 0, 0)

Transition Temperature: 1.28 K
Experiment Temperature: 0.3 K

Lattice parameters of the magnetic unit cell:
9.34740 4.67370 7.45460 90.00 90.00 120.00
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P_A2₁/c (#14.83) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,b,a+b;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m1' (5.2.13)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Ce1	Ce	0.00000	0.00000	0.00000	0.98	2	2m_y,m_y,m_z	0.92	0.46	0.0	0.80

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	2m_y,m_y,m_z	0.92000	0.46000	0.00000
(1/2,0,0)' + set click here to show and hide
2	0.50000	0.00000	0.00000	-2m_y,-m_y,-m_z	-0.92000	-0.46000	0.00000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mM2+	1	3	primary	2

Comments:

NPD
Positional structure from a determination at 10K

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep
The active irrep has 3 k-vectors in its star. Possible alternative multi-k structures for the same irrep were not conisdered.

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

CeLi3Bi2 (#1.836)

CeLi₃Bi₂ (#1.836)