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+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-y,-x,-z+1/6,-1	{ 2'_1-10 \| 0 0 1/6 }
4	y,x,-z+2/3,-1	{ 2'₁₁₀ \| 0 0 2/3 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-y,-x,-z,-1	2'_1-10
4	y,x,-z,-1	2'₁₁₀

Label	Atom type	x	y	z	Multiplicity
In1_1	In	0.33333	0.66667	0.27576	4
In1_2	In	0.66667	0.33333	0.44243	4
In1_3	In	0.33333	0.66667	0.60910	4
As1_1	As	0.33333	0.66667	0.13084	4
As1_2	As	0.66667	0.33333	0.29751	4
As1_3	As	0.33333	0.66667	0.46418	4

Atom	z	Symmetry constraints on M	M_x	M_y
1	0.00000	m_x,m_y,m_z	2.35000	6.69000
2	0.50000	-m_x,-m_y,m_z	-2.35000	-6.69000
3	0.16667	m_y,m_x,m_z	6.69000	2.35000
4	0.66667	-m_y,-m_x,m_z	-6.69000	-2.35000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33333	m_x,-m_x,m_z	-3.39000	3.39000	0.00000
2	0.00000	0.00000	0.83333	-m_x,m_x,m_z	3.39000	-3.39000	0.00000

Atom	x	y	z
1	0.33333	0.66667	0.27576
2	0.66667	0.33333	0.77576
3	0.33333	0.66667	0.89091
4	0.66667	0.33333	0.39091

Atom	x	y	z
1	0.66667	0.33333	0.44243
2	0.33333	0.66667	0.94243
3	0.66667	0.33333	0.72424
4	0.33333	0.66667	0.22424

Atom	x	y	z
1	0.33333	0.66667	0.60910
2	0.66667	0.33333	0.10910
3	0.33333	0.66667	0.55757
4	0.66667	0.33333	0.05757

Atom	x	y	z
1	0.33333	0.66667	0.13084
2	0.66667	0.33333	0.63084
3	0.33333	0.66667	0.03583
4	0.66667	0.33333	0.53583

Atom	x	y	z
1	0.66667	0.33333	0.29751
2	0.33333	0.66667	0.79751
3	0.66667	0.33333	0.86916
4	0.33333	0.66667	0.36916

Atom	x	y	z
1	0.33333	0.66667	0.46418
2	0.66667	0.33333	0.96418
3	0.33333	0.66667	0.70249
4	0.66667	0.33333	0.20249

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: 16.2(1) K
Experiment Temperature: 6 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: C2'2'2₁ (#20.33) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a-b,a+b,c;0,0,1/12)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'2'2 (6.3.19)
    [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_1	Eu	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	2.35	6.69	0.0	5.88
Eu1_2	Eu	0.00000	0.00000	0.33333	2	m_x,-m_x,m_z	-3.39	3.39	0.0	5.87

Atom	z	Symmetry constraints on M	M_x	M_y
1	0.00000	m_x,m_y,m_z	2.35000	6.69000
2	0.50000	-m_x,-m_y,m_z	-2.35000	-6.69000
3	0.16667	m_y,m_x,m_z	6.69000	2.35000
4	0.66667	-m_y,-m_x,m_z	-6.69000	-2.35000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.33333	m_x,-m_x,m_z	-3.39000	3.39000	0.00000
2	0.00000	0.00000	0.83333	-m_x,m_x,m_z	3.39000	-3.39000	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	presence
mDT6	4	2	special	primary	2
mDT3	2	1	special	secondary	1	no
mGM5+	2	2	special	secondary	1	yes
mGM2+	1	1		secondary	1	no

Comments:

NSD
Between 17.6(2) and 16.2(2) a different phase with hexagonal symmetry is reported.
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
4-dim irrep along a special direction as primary
Three irreps allowed as secondary, corresponding to three degrees of freedom of the moments within the MSG.
The secondary irreps corresponding to canting of the moments along c are inactive, but the irrep mGM5+ ordering represents spme moment arrangement on the basal xy plane and it is present in the proposed model, in addition to the primary mDT6 component.
The model includes in the spin arrangement a k=0 component, as a secondary induced third harmonic of the primary modulation. However, if the actual incommensurate value of the propagation vector is considered, this third harmonic would also be incommensurate with a k different from zero and a k=0 component can only be present in the real incommensurate structure as a second independent primary order parameter.

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

EuIn2As2 (#1.0.31)

EuIn₂As₂ (#1.0.31)