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+1/3,-x+2/3,z,+1	{ 3^-₀₀₁ \| 1/3 2/3 0 }
3	-y+2/3,x-y+1/3,z,+1	{ 3⁺₀₀₁ \| 2/3 1/3 0 }
4	-x+1/3,-x+y+2/3,-z+1/2,-1	{ 2'₀₁₀ \| 1/3 2/3 1/2 }
5	x-y,-y,-z+1/2,-1	{ 2'₁₀₀ \| 0 0 1/2 }
6	y+2/3,x+1/3,-z+1/2,-1	{ 2'₁₁₀ \| 2/3 1/3 1/2 }
7	-y+2/3,x-y+1/3,-z+1/2,-1	{ -6'^-₀₀₁ \| 2/3 1/3 1/2 }
8	x,y,-z+1/2,-1	{ m'₀₀₁ \| 0 0 1/2 }
9	-x+y+1/3,-x+2/3,-z+1/2,-1	{ -6'⁺₀₀₁ \| 1/3 2/3 1/2 }
10	y+2/3,x+1/3,z,+1	{ m_1-10 \| 2/3 1/3 0 }
11	-x+1/3,-x+y+2/3,z,+1	{ m₂₁₀ \| 1/3 2/3 0 }
12	x-y,-y,z,+1	{ m₁₂₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x+y,-x,z,+1	3^-₀₀₁
3	-y,x-y,z,+1	3⁺₀₀₁
4	-x,-x+y,-z,-1	2'₀₁₀
5	x-y,-y,-z,-1	2'₁₀₀
6	y,x,-z,-1	2'₁₁₀
7	-y,x-y,-z,-1	-6'^-₀₀₁
8	x,y,-z,-1	m'₀₀₁
9	-x+y,-x,-z,-1	-6'⁺₀₀₁
10	y,x,z,+1	m_1-10
11	-x,-x+y,z,+1	m₂₁₀
12	x-y,-y,z,+1	m₁₂₀

Reference: Lilia S. Xie, Shannon S. Fender, Cameron Mollazadeh, Wuzhang Fang, Matthias D. Frontzek, Samra Husremovic, Kejun Li, Isaac M. Craig, Berit H. Goodge, Matthew P. Erodici, Oscar Gonzalez, Jonathan D. Denlinger, Yuan Ping, D. Kwabena Bediako, Nat. Commun. (2025) 16 5711
DOI: 10.1038/s41467-025-61211-4
Atomic positions from: same reference

Parent space group (paramagnetic phase): P63/mmc (#194)
Propagation vector: k1 (1/3, 1/3, 0)

Transition Temperature: 145 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
11.464(9) 11.464(9) 11.961(9) 90 90 120
Transformation from parent structure: (a-b,a+2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P-6'2'm (#189.223) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;-1/3,0,1/4)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: -6'm2' (26.4.98)
    [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]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.000000	0.000000	0.500000	6	m_x,2m_x,0	1.195(50)	2.390(90)	0.0	2.07

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Ta1	Ta	0.000000	0.000000	0.250000	3
Ta2	Ta	0.000000	0.000000	0.750000	3
Ta3	Ta	0.495000	0.000000	0.250000	3
Ta4	Ta	0.828333	0.666667	0.250000	6
Ta5	Ta	0.333333	0.171667	0.750000	6
Ta6	Ta	0.666667	0.838333	0.750000	3
S1	S	0.333333	0.833667	0.380200	12
S2	S	0.666667	0.500333	0.380200	6
S3	S	0.167000	0.167000	0.880200	12
S4	S	0.500333	0.833667	0.880200	6
S5	S	0.333333	0.333333	0.118000	4
S6	S	0.666667	0.000000	0.118000	2
S7	S	0.333333	0.000000	0.618000	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.50000	m_x,2m_x,0	1.19500	2.39000
2	0.33333	0.66667	0.50000	m_x,-m_x,0	1.19500	-1.19500
3	0.66667	0.33333	0.50000	-2m_x,-m_x,0	-2.39000	-1.19500
4	0.33333	0.66667	0.00000	m_x,-m_x,0	1.19500	-1.19500
5	0.00000	0.00000	0.00000	m_x,2m_x,0	1.19500	2.39000
6	0.66667	0.33333	0.00000	-2m_x,-m_x,0	-2.39000	-1.19500

Atom	x	y	z
1	0.00000	0.00000	0.25000
2	0.33333	0.66667	0.25000
3	0.66667	0.33333	0.25000

Atom	x	y	z
1	0.00000	0.00000	0.75000
2	0.33333	0.66667	0.75000
3	0.66667	0.33333	0.75000

Atom	x	y	z
1	0.49500	0.00000	0.25000
2	0.83833	0.17167	0.25000
3	0.66667	0.82833	0.25000

Atom	x	y	z
1	0.82833	0.66667	0.25000
2	0.17167	0.83833	0.25000
3	0.00000	0.49500	0.25000
4	0.50500	0.50500	0.25000
5	0.16167	0.33333	0.25000
6	0.33333	0.16167	0.25000

Atom	x	y	z
1	0.33333	0.17167	0.75000
2	0.17167	0.33333	0.75000
3	0.49500	0.49500	0.75000
4	0.00000	0.50500	0.75000
5	0.16167	0.82833	0.75000
6	0.83833	0.66667	0.75000

Atom	x	y	z
1	0.66667	0.83833	0.75000
2	0.50500	0.00000	0.75000
3	0.82833	0.16167	0.75000

Atom	x	y	z
1	0.33333	0.83367	0.38020
2	0.83367	0.33333	0.38020
3	0.83300	0.83300	0.38020
4	0.00000	0.16700	0.11980
5	0.49967	0.16633	0.11980
6	0.50033	0.66667	0.11980
7	0.83300	0.83300	0.11980
8	0.33333	0.83367	0.11980
9	0.83367	0.33333	0.11980
10	0.50033	0.66667	0.38020
11	0.00000	0.16700	0.38020
12	0.49967	0.16633	0.38020

Atom	x	y	z
1	0.66667	0.50033	0.38020
2	0.16700	0.00000	0.38020
3	0.16633	0.49967	0.38020
4	0.66667	0.50033	0.11980
5	0.16633	0.49967	0.11980
6	0.16700	0.00000	0.11980

Atom	x	y	z
1	0.16700	0.16700	0.88020
2	0.33333	0.49967	0.88020
3	0.49967	0.33333	0.88020
4	0.16633	0.66667	0.61980
5	0.00000	0.83300	0.61980
6	0.83367	0.50033	0.61980
7	0.49967	0.33333	0.61980
8	0.16700	0.16700	0.61980
9	0.33333	0.49967	0.61980
10	0.83367	0.50033	0.88020
11	0.16633	0.66667	0.88020
12	0.00000	0.83300	0.88020

Atom	x	y	z
1	0.50033	0.83367	0.88020
2	0.66667	0.16633	0.88020
3	0.83300	0.00000	0.88020
4	0.83300	0.00000	0.61980
5	0.66667	0.16633	0.61980
6	0.50033	0.83367	0.61980

Atom	x	y	z
1	0.33333	0.33333	0.11800
2	0.00000	0.66667	0.38200
3	0.33333	0.33333	0.38200
4	0.00000	0.66667	0.11800

Atom	x	y	z
1	0.66667	0.00000	0.11800
2	0.66667	0.00000	0.38200

Atom	x	y	z
1	0.33333	0.00000	0.61800
2	0.00000	0.33333	0.61800
3	0.66667	0.66667	0.61800
4	0.00000	0.33333	0.88200
5	0.33333	0.00000	0.88200
6	0.66667	0.66667	0.88200

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Cr1	Cr	0.000000	0.000000	0.500000	6	m_x,2m_x,0	1.195(50)	2.390(90)	0.0	2.07

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.50000	m_x,2m_x,0	1.19500	2.39000
2	0.33333	0.66667	0.50000	m_x,-m_x,0	1.19500	-1.19500
3	0.66667	0.33333	0.50000	-2m_x,-m_x,0	-2.39000	-1.19500
4	0.33333	0.66667	0.00000	m_x,-m_x,0	1.19500	-1.19500
5	0.00000	0.00000	0.00000	m_x,2m_x,0	1.19500	2.39000
6	0.66667	0.33333	0.00000	-2m_x,-m_x,0	-2.39000	-1.19500

[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
mK6	4	2	special	primary	1

Comments:

NSD on WAND2
Structural and magnetic refinements used FullProf.
The neutron crystal was slightly Cr deficient.

Comments (symmetry):

1k magnetic structure
4-dim irrep along a special direction
The refined model is an in-plane 120-degree antiferromagnetic structure

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

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

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

Cr0.23TaS2 (#1.0.64)

Cr_0.23TaS₂ (#1.0.64)