MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

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

working...

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 }
(1/2,1/2,1/2) + set click here to show and hide
3	x+1/2,y+1/2,z+1/2,+1	{ 1 \| 1/2 1/2 1/2 }
4	-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	2'₀₀₁

Label	Atom type	y	z	Multiplicity
Al1_1	Al	0.00000	0.57978	2
Al1_2	Al	0.50000	0.82978	2
Si1_1	Si	0.00000	0.41076	2
Si1_2	Si	0.50000	0.66076	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	0.00000	1.10000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.50000	m_x,m_y,0	0.00000	1.10000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,0	1.02000	0.41000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.75000	m_x,m_y,0	1.02000	0.41000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.57978
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.07978

Atom	x	y	z
1	0.00000	0.50000	0.82978
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.32978

Atom	x	y	z
1	0.00000	0.00000	0.41076
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.91076

Atom	x	y	z
1	0.00000	0.50000	0.66076
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.16076

Reference: Hung-Yu Yang, Bahadur Singh, Jonathan Gaudet, Baozhu Lu, Cheng-Yi Huang, Wei-Chi Chiu, Shin-Ming Huang, Baokai Wang, Faranak Bahrami, Bochao Xu, Jacob Franklin, Ilya Sochnikov, David E. Graf, Guangyong Xu, Yang Zhao, Christina M. Hoffman, Hsin Lin, Darius H. Torchinsky, Collin L. Broholm, Arun Bansil, Fazel Tafti, PHYSICAL REVIEW B (2025) 103 115143
DOI: 10.1103/PhysRevB.103.115143
Atomic positions from: ICSD #45539

Parent space group (paramagnetic phase): I4₁md (#109)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 8.2 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
4.25020 4.25020 14.57690 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2' (#5.15) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a+b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2' (3.3.8)
    [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	0.00000	0.00000	0.00000	2	m_x,m_y,0	0.0	1.1	0.0	1.10
Ce1_2	Ce	0.00000	0.50000	0.25000	2	m_x,m_y,0	1.02	0.41	0.0	1.10

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,0	0.00000	1.10000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.50000	0.50000	m_x,m_y,0	0.00000	1.10000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,0	1.02000	0.41000	0.00000
(1/2,1/2,1/2) + set click here to show and hide
2	0.50000	0.00000	0.75000	m_x,m_y,0	1.02000	0.41000	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	general	primary	4

Comments:

NSD
Position structure is not provided. Here a room temperature model retrieved from the ICSD is used.
Experiment temperature for the reported moments is not clearly indicated. The value given here is inferred.
FM on the xy plane
Only the relative orientation of the two independent moments is reported (68 degrees).
The absolute orientation of the spins in the basal plane is undetermined. Here an arbitrary absolute orientation is chosen.
Apparently, possible spin arrangements of higher symmetry for the same active irrep were not checked or explored as possible solutions.

Comments (symmetry):

1k magnetic structure
2-dim irrep along a general direction. Possible special directions were apparently not checked.

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

For comments, please mail to
administrador.bcs@ehu.eus

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

CeAlSi (#0.1114)