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

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,-1	-1'

Label	Atom type	x	y	z	Multiplicity
P1	P	0.00000	0.00000	0.44430	6
Se1_1	Se	0.33050	0.99840	0.08180	6
Se1_2	Se	0.00160	0.33210	0.08180	6
Se1_3	Se	0.66790	0.66950	0.08180	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.16610	m_x,m_y,m_z	3.83000	3.83000	0.00000
2	0.00000	0.00000	0.83390	-m_x,-m_y,-m_z	-3.83000	-3.83000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.83277	m_x,m_y,m_z	3.83000	3.83000	0.00000
4	0.33333	0.66667	0.50057	-m_x,-m_y,-m_z	-3.83000	-3.83000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.49943	m_x,m_y,m_z	3.83000	3.83000	0.00000
6	0.66667	0.33333	0.16723	-m_x,-m_y,-m_z	-3.83000	-3.83000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.44430
2	0.00000	0.00000	0.55570
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.11097
4	0.33333	0.66667	0.22237
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.77763
6	0.66667	0.33333	0.88903

Atom	x	y	z
1	0.33050	0.99840	0.08180
2	0.66950	0.00160	0.91820
(1/3,2/3,2/3) + set click here to show and hide
3	0.66383	0.66507	0.74847
4	0.00283	0.66827	0.58487
(2/3,1/3,1/3) + set click here to show and hide
5	0.99717	0.33173	0.41513
6	0.33617	0.33493	0.25153

Atom	x	y	z
1	0.00160	0.33210	0.08180
2	0.99840	0.66790	0.91820
(1/3,2/3,2/3) + set click here to show and hide
3	0.33493	0.99877	0.74847
4	0.33173	0.33457	0.58487
(2/3,1/3,1/3) + set click here to show and hide
5	0.66827	0.66543	0.41513
6	0.66507	0.00123	0.25153

Atom	x	y	z
1	0.66790	0.66950	0.08180
2	0.33210	0.33050	0.91820
(1/3,2/3,2/3) + set click here to show and hide
3	0.00123	0.33617	0.74847
4	0.66543	0.99717	0.58487
(2/3,1/3,1/3) + set click here to show and hide
5	0.33457	0.00283	0.41513
6	0.99877	0.66383	0.25153

Reference: S. Calder, !A., V., Haglund, A. I. Kolesnikov, D. Mandrus, PHYSICAL REVIEW B (2021) 103 024414
DOI: 10.1103/PhysRevB.103.024414
Atomic positions from: ICSD #54140

Parent space group (paramagnetic phase): R-3 (#148)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 74 K
Experiment Temperature: 15 K

Lattice parameters of the magnetic unit cell:
6.38700 6.38700 19.99600 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-1' (#2.6) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (2/3a+1/3b+1/3c,1/3a+2/3b-1/3c,-1/3a+1/3b+1/3c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -1' (2.3.5)
    [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	Mn	0.00000	0.00000	0.16610	6	m_x,m_y,m_z	3.83(3)	3.83	0.0	3.83

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.16610	m_x,m_y,m_z	3.83000	3.83000	0.00000
2	0.00000	0.00000	0.83390	-m_x,-m_y,-m_z	-3.83000	-3.83000	0.00000
(1/3,2/3,2/3) + set click here to show and hide
3	0.33333	0.66667	0.83277	m_x,m_y,m_z	3.83000	3.83000	0.00000
4	0.33333	0.66667	0.50057	-m_x,-m_y,-m_z	-3.83000	-3.83000	0.00000
(2/3,1/3,1/3) + set click here to show and hide
5	0.66667	0.33333	0.49943	m_x,m_y,m_z	3.83000	3.83000	0.00000
6	0.66667	0.33333	0.16723	-m_x,-m_y,-m_z	-3.83000	-3.83000	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
mGM2-GM3-	2	2	general	primary	2
mGM1-	1	1		secondary	1

Comments:

NPD
Positional structure including cell parameters are not reported. Those of a measurement from 1981 at 4.2K are used here.
See #0.180 for a similar model of this magnetic structure at 4.2K, with a rather different Mn moment magnitude.
Direction of the Mn moments on the basal plane is undetermined and the MSG is the same for any direction. The direction (1,1,0) is chosen in the original reference.

Comments (symmetry):

1k magnetic structure
2-dim (physically irreducible) irrep as primary
1-dim irrep as secondary irrep. The negligible but symmetry-allowed z component of the Mn moments corresponds to this secondary irrep, which can be induced through linear coupling with the primary order parameter associated with the magnetic ordering on the basal plane.
An erroneous irrep assignment in the original reference (a complex 1-dim irrep) is here corrected to the correct 2-dim physically irreducible irrep corresponding to the reported ordering on the ab plane.
Collinearity is symmetry-forced.
Non-zero linear magnetoelectric response is symmetry allowed.

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

MnPSe3 (#0.524)

MnPSe₃ (#0.524)