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 Physics (2023) 19 961 - 968
DOI: 10.1038/s41567-023-02017-3
Atomic positions from: ICSD #53016

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: 28 K
Experiment Temperature: 2.2 K

Lattice parameters of the magnetic unit cell:
11.4980 11.4980 11.8860 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	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1_1	Co	0.6667	0.3333	0.2500	2	0,0,m_z	0.0	0.0	1.	1.00
Co1_2	Co	0.3333	0.1667	0.7500	6	m_x,m_y,m_z	2.1	1.05	-0.33333	1.85

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
Nb1_1	Nb	0.0000	0.0000	0.0000	1
Nb1_2	Nb	0.0000	0.0000	0.5000	1
Nb1_3	Nb	0.5000	0.0000	0.0000	3
Nb1_4	Nb	0.5000	0.0000	0.5000	3
Nb2_1	Nb	0.6667	0.3333	0.9944	2
Nb2_2	Nb	0.3333	0.1667	0.4944	6
Nb2_3	Nb	0.3333	0.1667	0.0056	6
Nb2_4	Nb	0.6667	0.3333	0.5056	2
S1_1	S	0.1661	0.0005	0.3694	6
S1_2	S	0.4996	0.1657	0.3694	6
S1_3	S	0.3344	0.8339	0.3694	6
S1_4	S	0.8339	0.9996	0.8694	6
S1_5	S	0.5005	0.8344	0.8694	6
S1_6	S	0.6657	0.1661	0.8694	6
S1_7	S	0.6661	0.0005	0.3694	6
S1_8	S	0.3339	0.9996	0.8694	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	1.00000
2	0.33340	0.66670	0.75000	0,0,m_z	0.00000	0.00000	1.00000

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	2.10000	1.05000	-0.33333
2	0.83330	0.16660	0.75000	-m_y,m_x-m_y,m_z	-1.05000	1.05000	-0.33333
3	0.83340	0.66670	0.75000	-m_x+m_y,-m_x,m_z	-1.05000	-2.10000	-0.33333
4	0.16660	0.83330	0.25000	-m_x+m_y,m_y,m_z	-1.05000	1.05000	-0.33333
5	0.16670	0.33330	0.25000	-m_y,-m_x,m_z	-1.05000	-2.10000	-0.33333
6	0.66670	0.83340	0.25000	m_x,m_x-m_y,m_z	2.10000	1.05000	-0.33333

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	0.66670	0.33330	0.99440
2	0.33340	0.66670	0.00560

Atom	x	y	z
1	0.33330	0.16670	0.49440
2	0.83330	0.16660	0.49440
3	0.83340	0.66670	0.49440
4	0.16660	0.83330	0.50560
5	0.16670	0.33330	0.50560
6	0.66670	0.83340	0.50560

Atom	x	y	z
1	0.33330	0.16670	0.00560
2	0.83330	0.16660	0.00560
3	0.83340	0.66670	0.00560
4	0.16660	0.83330	0.99440
5	0.16670	0.33330	0.99440
6	0.66670	0.83340	0.99440

Atom	x	y	z
1	0.66670	0.33330	0.50560
2	0.33340	0.66670	0.49440

Atom	x	y	z
1	0.16610	0.00050	0.36940
2	0.99950	0.16560	0.36940
3	0.83440	0.83390	0.36940
4	0.16560	0.99950	0.63060
5	0.00050	0.16610	0.63060
6	0.83390	0.83440	0.63060

Atom	x	y	z
1	0.49960	0.16570	0.36940
2	0.83430	0.33390	0.36940
3	0.66610	0.50040	0.36940
4	0.33390	0.83430	0.63060
5	0.16570	0.49960	0.63060
6	0.50040	0.66610	0.63060

Atom	x	y	z
1	0.33440	0.83390	0.36940
2	0.16610	0.50050	0.36940
3	0.49950	0.66560	0.36940
4	0.50050	0.16610	0.63060
5	0.83390	0.33440	0.63060
6	0.66560	0.49950	0.63060

Atom	x	y	z
1	0.83390	0.99960	0.86940
2	0.00040	0.83430	0.86940
3	0.16570	0.16610	0.86940
4	0.83430	0.00040	0.13060
5	0.99960	0.83390	0.13060
6	0.16610	0.16570	0.13060

Atom	x	y	z
1	0.50050	0.83440	0.86940
2	0.16560	0.66610	0.86940
3	0.33390	0.49950	0.86940
4	0.66610	0.16560	0.13060
5	0.83440	0.50050	0.13060
6	0.49950	0.33390	0.13060

Atom	x	y	z
1	0.66570	0.16610	0.86940
2	0.83390	0.49960	0.86940
3	0.50040	0.33430	0.86940
4	0.49960	0.83390	0.13060
5	0.16610	0.66570	0.13060
6	0.33430	0.50040	0.13060

Atom	x	y	z
1	0.66610	0.00050	0.36940
2	0.99950	0.66560	0.36940
3	0.33440	0.33390	0.36940
4	0.66560	0.99950	0.63060
5	0.00050	0.66610	0.63060
6	0.33390	0.33440	0.63060

Atom	x	y	z
1	0.33390	0.99960	0.86940
2	0.00040	0.33430	0.86940
3	0.66570	0.66610	0.86940
4	0.33430	0.00040	0.13060
5	0.99960	0.33390	0.13060
6	0.66610	0.66570	0.13060

[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\|
Co1_1	Co	0.6667	0.3333	0.2500	2	0,0,m_z	0.0	0.0	1.	1.00
Co1_2	Co	0.3333	0.1667	0.7500	6	m_x,m_y,m_z	2.1	1.05	-0.33333	1.85

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	1.00000
2	0.33340	0.66670	0.75000	0,0,m_z	0.00000	0.00000	1.00000

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	2.10000	1.05000	-0.33333
2	0.83330	0.16660	0.75000	-m_y,m_x-m_y,m_z	-1.05000	1.05000	-0.33333
3	0.83340	0.66670	0.75000	-m_x+m_y,-m_x,m_z	-1.05000	-2.10000	-0.33333
4	0.16660	0.83330	0.25000	-m_x+m_y,m_y,m_z	-1.05000	1.05000	-0.33333
5	0.16670	0.33330	0.25000	-m_y,-m_x,m_z	-1.05000	-2.10000	-0.33333
6	0.66670	0.83340	0.25000	m_x,m_x-m_y,m_z	2.10000	1.05000	-0.33333

[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 not provided. Here, one determined at room temperature retrieved from the ICSD is used.
Absolute magnitude of the moment is not. Only relative values are provided. Here an arbitrary scale is used.
The relative scale of the two independent spins has been derived of the value a6/a1=1.05 reported in the supplementary material. This implies a large difference of magnitude between the two independent spins, inconsistent with the figure shown in this supplemental material, where the two spins have similar magnitudes. The value of a6/a1 has been assumed correct.
See #1.349 for a 1k-model proposed for the same phase.

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

CoNb3S6 (#3.26)

CoNb₃S₆ (#3.26)