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	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
5	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
6	-x,-x+y,-z,-1	{ 2'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	x-y,-y,-z,-1	2'₁₀₀
5	y,x,-z,-1	2'₁₁₀
6	-x,-x+y,-z,-1	2'₀₁₀

Reference: H. Takagi, R. Takagi, S. Minami, T. Nomoto, K. Ohishi, M.-T. Suzuki, Y. Yanagi, M. Hirayama, N. D. Khanh, K. Karube, H. Saito, D. Hashizume, R. Kiyanagi, Y. Tokura, R. Arita, T. Nakajima, S. Seki, Nature (2023) 19 961 - 968
DOI: 10.1038/s41567-023-02017-3
Atomic positions from: same reference

Parent space group (paramagnetic phase): P6₃22 (#182)
Propagation vector(s):
k1 (1/2, 0, 0)
k2 (1/2, 1/2, 0)
k3 (0, 1/2, 0)

Transition Temperature: 24 K
Experiment Temperature: 5.5 K

Lattice parameters of the magnetic unit cell:
11.4800 11.4800 11.9300 90.00 90.00 120.00
Transformation from parent structure: (2a,2b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P32'1 (#150.27) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 32' (18.3.67)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1_1	Co	0.6667	0.3333	0.2500	0.92	2	0,0,m_z	0.0	0.0	1.6	1.60
Co1_2	Co	0.3333	0.1667	0.7500	0.92	6	m_x,m_y,m_z	0.9	0.45	-0.53333	0.94

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Ta1_1	Ta	0.6667	0.3333	0.5009	1.	2
Ta1_2	Ta	0.3333	0.1667	0.0009	1.	6
Ta1_3	Ta	0.3333	0.1667	0.4991	1.	6
Ta1_4	Ta	0.6667	0.3333	0.9991	1.	2
Ta2_1	Ta	0.0000	0.0000	0.0000	1.	1
Ta2_2	Ta	0.0000	0.0000	0.5000	1.	1
Ta2_3	Ta	0.5000	0.0000	0.0000	1.	3
Ta2_4	Ta	0.5000	0.0000	0.5000	1.	3
S1_1	S	0.1673	0.0003	0.1316	1.	6
S1_2	S	0.4997	0.1670	0.1316	1.	6
S1_3	S	0.3331	0.8328	0.1316	1.	6
S1_4	S	0.8328	0.9997	0.6316	1.	6
S1_5	S	0.5003	0.8331	0.6316	1.	6
S1_6	S	0.6670	0.1673	0.6316	1.	6
S1_7	S	0.6673	0.0003	0.1316	1.	6
S1_8	S	0.3328	0.9997	0.6316	1.	6

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.66670	0.33330	0.25000	0,0,m_z	0.00000	0.00000	1.60000
2	0.33340	0.66670	0.75000	0,0,m_z	0.00000	0.00000	1.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33330	0.16670	0.75000	m_x,m_y,m_z	0.90000	0.45000	-0.53333
2	0.83330	0.16660	0.75000	-m_y,m_x-m_y,m_z	-0.45000	0.45000	-0.53333
3	0.83340	0.66670	0.75000	-m_x+m_y,-m_x,m_z	-0.45000	-0.90000	-0.53333
4	0.16660	0.83330	0.25000	-m_x+m_y,m_y,m_z	-0.45000	0.45000	-0.53333
5	0.16670	0.33330	0.25000	-m_y,-m_x,m_z	-0.45000	-0.90000	-0.53333
6	0.66670	0.83340	0.25000	m_x,m_x-m_y,m_z	0.90000	0.45000	-0.53333

Atom	x	y	z
1	0.66670	0.33330	0.50090
2	0.33340	0.66670	0.49910

Atom	x	y	z
1	0.33330	0.16670	0.00090
2	0.83330	0.16660	0.00090
3	0.83340	0.66670	0.00090
4	0.16660	0.83330	0.99910
5	0.16670	0.33330	0.99910
6	0.66670	0.83340	0.99910

Atom	x	y	z
1	0.33330	0.16670	0.49910
2	0.83330	0.16660	0.49910
3	0.83340	0.66670	0.49910
4	0.16660	0.83330	0.50090
5	0.16670	0.33330	0.50090
6	0.66670	0.83340	0.50090

Atom	x	y	z
1	0.66670	0.33330	0.99910
2	0.33340	0.66670	0.00090

Atom	x	y	z
1	0.00000	0.00000	0.00000

Atom	x	y	z
1	0.00000	0.00000	0.50000

Atom	x	y
1	0.50000	0.00000
2	0.00000	0.50000
3	0.50000	0.50000

Atom	x	y	z
1	0.50000	0.00000	0.50000
2	0.00000	0.50000	0.50000
3	0.50000	0.50000	0.50000

Atom	x	y	z
1	0.16730	0.00030	0.13160
2	0.99970	0.16700	0.13160
3	0.83300	0.83270	0.13160
4	0.16700	0.99970	0.86840
5	0.00030	0.16730	0.86840
6	0.83270	0.83300	0.86840

Atom	x	y	z
1	0.49970	0.16700	0.13160
2	0.83300	0.33270	0.13160
3	0.66730	0.50030	0.13160
4	0.33270	0.83300	0.86840
5	0.16700	0.49970	0.86840
6	0.50030	0.66730	0.86840

Atom	x	y	z
1	0.33310	0.83280	0.13160
2	0.16720	0.50030	0.13160
3	0.49970	0.66690	0.13160
4	0.50030	0.16720	0.86840
5	0.83280	0.33310	0.86840
6	0.66690	0.49970	0.86840

Atom	x	y	z
1	0.83280	0.99970	0.63160
2	0.00030	0.83310	0.63160
3	0.16690	0.16720	0.63160
4	0.83310	0.00030	0.36840
5	0.99970	0.83280	0.36840
6	0.16720	0.16690	0.36840

Atom	x	y	z
1	0.50030	0.83310	0.63160
2	0.16690	0.66720	0.63160
3	0.33280	0.49970	0.63160
4	0.66720	0.16690	0.36840
5	0.83310	0.50030	0.36840
6	0.49970	0.33280	0.36840

Atom	x	y	z
1	0.66700	0.16730	0.63160
2	0.83270	0.49970	0.63160
3	0.50030	0.33300	0.63160
4	0.49970	0.83270	0.36840
5	0.16730	0.66700	0.36840
6	0.33300	0.50030	0.36840

Atom	x	y	z
1	0.66730	0.00030	0.13160
2	0.99970	0.66700	0.13160
3	0.33300	0.33270	0.13160
4	0.66700	0.99970	0.86840
5	0.00030	0.66730	0.86840
6	0.33270	0.33300	0.86840

Atom	x	y	z
1	0.33280	0.99970	0.63160
2	0.00030	0.33310	0.63160
3	0.66690	0.66720	0.63160
4	0.33310	0.00030	0.36840
5	0.99970	0.33280	0.36840
6	0.66720	0.66690	0.36840

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

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1_1	Co	0.6667	0.3333	0.2500	0.92	2	0,0,m_z	0.0	0.0	1.6	1.60
Co1_2	Co	0.3333	0.1667	0.7500	0.92	6	m_x,m_y,m_z	0.9	0.45	-0.53333	0.94

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.66670	0.33330	0.25000	0,0,m_z	0.00000	0.00000	1.60000
2	0.33340	0.66670	0.75000	0,0,m_z	0.00000	0.00000	1.60000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33330	0.16670	0.75000	m_x,m_y,m_z	0.90000	0.45000	-0.53333
2	0.83330	0.16660	0.75000	-m_y,m_x-m_y,m_z	-0.45000	0.45000	-0.53333
3	0.83340	0.66670	0.75000	-m_x+m_y,-m_x,m_z	-0.45000	-0.90000	-0.53333
4	0.16660	0.83330	0.25000	-m_x+m_y,m_y,m_z	-0.45000	0.45000	-0.53333
5	0.16670	0.33330	0.25000	-m_y,-m_x,m_z	-0.45000	-0.90000	-0.53333
6	0.66670	0.83340	0.25000	m_x,m_x-m_y,m_z	0.90000	0.45000	-0.53333

[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
mM4	3	1	special-2	primary	1
mM2	3	1	special-2	primary	2
mGM2	1	1		secondary	1	no

Comments:

NSD
Position structure from a determination at 45K
See also Park et al., Nature Communications (2023) 14:8346 (DOI:10.1038/s41467-023-43853-4) for a similar structure, but lacking quantitative information.

Comments (symmetry):

3k magnetic structure
two primary irreps along a special direction (specific combination of the three k-vector modulations)
FM along z is symmetry allowed (secondary irrep mGM2)

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

CoTa3S6 (#3.25)

CoTa₃S₆ (#3.25)