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	{ -1 \| 0 }
3	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
4	-y,-x,z,-1	{ m'₁₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	y,x,-z,-1	2'₁₁₀
4	-y,-x,z,-1	m'₁₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1_1	Mn	0.00000	0.00000	0.00000	1.	1	m_x,-m_x,m_z	0.39	-0.39	4.85	4.90
Mn1_2	Mn	0.00000	0.00000	0.50000	1.	1	m_x,-m_x,m_z	-0.39	0.39	-4.85	4.90

Label	Atom type	x	y	z	Occupancy	Multiplicity
Te1	Te	0.33333	0.66667	0.25000	1.	2
Li1	Li	0.33333	0.66667	0.75000	0.003	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_x,m_z	0.39000	-0.39000	4.85000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,-m_x,m_z	-0.39000	0.39000	-4.85000

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

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

Reference: D. H. Moseley, K. M. Taddei, J. Yan, M. A. McGuire, S. Calder, M. M. H. Polash, D. Vashaee, X. Zhang, H. Zhao, D. S. Parker, R. S. Fishman, R. P. Hermann, PHYSICAL REVIEW MATERIALS (2022) 6 014404
DOI: 10.1103/PhysRevMaterials.6.014404
Atomic positions from: same reference

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

Transition Temperature: 307 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
4.11422 4.11422 6.6622 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: C2'/m' (#12.62) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,a+b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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\|
Mn1_1	Mn	0.00000	0.00000	0.00000	1	m_x,-m_x,m_z	0.39	-0.39	4.85	4.90
Mn1_2	Mn	0.00000	0.00000	0.50000	1	m_x,-m_x,m_z	-0.39	0.39	-4.85	4.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,-m_x,m_z	0.39000	-0.39000	4.85000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,-m_x,m_z	-0.39000	0.39000	-4.85000

[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	presence
mGM4+	1	1		primary	1
mGM5+	2	2	special	primary	1
mGM2+	1	1		secondary	1	no
mGM6+	2	2	special	secondary	1	no

Comments:

NPD
The MSG of the reported model allows weak FM on the plane perpendicular to the monoclinic axis (1,1,0)
The Mn moment magnitude is given here a rough value estimated from the curve reported in the article
Canting angle from the c axis: 8 degrees (also estimated from a curve in the article)

Comments (symmetry):

1k magnetic structure
two irreps involved as primary irreps
The arrangement of the Mn moment components on the ab plane corresponds to the irrep mGM5+, observed in the pure MnTe compound with the direction taken such that the resulting MSG would be Cm'c'm if the mz would be null, while the mz components are arranged according to the irrep mGM2+, which would result, if alone, in the MSG P6_3'/m'm'c. This corrects the MSG, which is mentioned in the article.
The secondary irreps allowed by the MSG, not present in the proposed model, correspond to FM modes on the plane perpendicular to the monoclinic axis along (1,1,0)

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

MnTeLi0.003 (#0.826)

MnTeLi_0.003 (#0.826)