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,x,z+1/6,+1	{ 6⁺₀₀₁ \| 0 0 1/6 }
3	-y,x-y,z+1/3,+1	{ 3⁺₀₀₁ \| 0 0 1/3 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
5	-x+y,-x,z+2/3,+1	{ 3^-₀₀₁ \| 0 0 2/3 }
6	y,-x+y,z+5/6,+1	{ 6^-₀₀₁ \| 0 0 5/6 }
7	x-y,-y,-z+2/3,-1	{ 2'₁₀₀ \| 0 0 2/3 }
8	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
9	-x,-x+y,-z+1/3,-1	{ 2'₀₁₀ \| 0 0 1/3 }
10	x,x-y,-z+5/6,-1	{ 2'₂₁₀ \| 0 0 5/6 }
11	-x+y,y,-z+1/6,-1	{ 2'₁₂₀ \| 0 0 1/6 }
12	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,x,z,+1	6⁺₀₀₁
3	-y,x-y,z,+1	3⁺₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x+y,-x,z,+1	3^-₀₀₁
6	y,-x+y,z,+1	6^-₀₀₁
7	x-y,-y,-z,-1	2'₁₀₀
8	y,x,-z,-1	2'₁₁₀
9	-x,-x+y,-z,-1	2'₀₁₀
10	x,x-y,-z,-1	2'₂₁₀
11	-x+y,y,-z,-1	2'₁₂₀
12	-y,-x,-z,-1	2'_1-10

Label	Atom type	x	y	z	Multiplicity
In1	In	0.33333	0.66667	0.27576	12
As1	As	0.33333	0.66667	0.13084	12

Atom	z	Symmetry constraints on M	M_x	M_y
1	0.00000	m_x,-m_x,m_z	1.44000	-1.44000
2	0.16667	2m_x,m_x,m_z	2.88000	1.44000
3	0.33333	m_x,2m_x,m_z	1.44000	2.88000
4	0.50000	-m_x,m_x,m_z	-1.44000	1.44000
5	0.66667	-2m_x,-m_x,m_z	-2.88000	-1.44000
6	0.83333	-m_x,-2m_x,m_z	-1.44000	-2.88000

Atom	x	y	z
1	0.33333	0.66667	0.27576
2	0.66666	0.33333	0.44243
3	0.33333	0.66666	0.60909
4	0.66667	0.33333	0.77576
5	0.33334	0.66667	0.94243
6	0.66667	0.33334	0.10909
7	0.66666	0.33333	0.39091
8	0.66667	0.33333	0.72424
9	0.66667	0.33334	0.05757
10	0.33333	0.66666	0.55757
11	0.33334	0.66667	0.89091
12	0.33333	0.66667	0.22424

Atom	x	y	z
1	0.33333	0.66667	0.13084
2	0.66666	0.33333	0.29751
3	0.33333	0.66666	0.46417
4	0.66667	0.33333	0.63084
5	0.33334	0.66667	0.79751
6	0.66667	0.33334	0.96417
7	0.66666	0.33333	0.53583
8	0.66667	0.33333	0.86916
9	0.66667	0.33334	0.20249
10	0.33333	0.66666	0.70249
11	0.33334	0.66667	0.03583
12	0.33333	0.66667	0.36916

Reference: S. X. M. Riberolles, T. V. Trevisan, B. Kuthanazhi, T. W. Heitmann, F. Ye, D. C. Johnston, S. L. Budko, D. H. Ryan, P. C. Canfield, A. Kreyssig, A. Vishwanath, R. J. McQueeney, L. -L. Wang, P. P. Orth, B. G. Ueland, NATURE COMMUNICATIONS (2021) 12 999
DOI: 10.1038/s41467-021-21154-y
Atomic positions from: ICSD #260109

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

Transition Temperature: 17.2(2) K
Experiment Temperature: 16.3 K

Lattice parameters of the magnetic unit cell:
4.20670 4.20670 53.66730 90.00 90.00 120.00
Transformation from parent structure: (a,b,3c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P6₁2'2' (#178.159) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,5/6)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 62'2' (24.4.90)
    [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\|
Eu1	Eu	0.00000	0.00000	0.00000	6	m_x,-m_x,m_z	1.44	-1.44	0.0	2.49

Atom	z	Symmetry constraints on M	M_x	M_y
1	0.00000	m_x,-m_x,m_z	1.44000	-1.44000
2	0.16667	2m_x,m_x,m_z	2.88000	1.44000
3	0.33333	m_x,2m_x,m_z	1.44000	2.88000
4	0.50000	-m_x,m_x,m_z	-1.44000	1.44000
5	0.66667	-2m_x,-m_x,m_z	-2.88000	-1.44000
6	0.83333	-m_x,-2m_x,m_z	-1.44000	-2.88000

[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
mDT6	4	2	special	primary	1
mGM2+	1	1		secondary	1	no

Comments:

NSD
Below 16.2(1) a different phase with orthorhombic symmetry is reported (see #1.0.31)
Position structure is not given. Here the one determined at 90K in another study is used.
This phase is actually incommensurate, with k=(0,0,0.303), but the model has been obtained approximating the propagation vector to the commensurate value (0,0,1/3)

Comments (symmetry):

1k magnetic structure
k-maximal symmetry
4-dim irrep along a special direction as primary
One irrep with k=0 is allowed as secondary, corresponding to the possible spin canting along c allowed by the MSG.

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

EuIn2As2 (#1.0.32)

EuIn₂As₂ (#1.0.32)