MAGNDATA - Collection of Magnetic Structures

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x1,x2,x3,x4,+1	{ 1 \| 0 }
2	-x2,x1-x2,x3,x4+1/3,+1	{ 3⁺₀₀₁ \| 0 0 0 1/3 }
3	-x1+x2,-x1,x3,x4+2/3,+1	{ 3^-₀₀₁ \| 0 0 0 2/3 }
4	x2,x1,-x3,-x4+1/3,+1	{ 2₁₁₀ \| 0 0 0 1/3 }
5	-x1,-x1+x2,-x3,-x4+2/3,+1	{ 2₀₁₀ \| 0 0 0 2/3 }
6	x1-x2,-x2,-x3,-x4,+1	{ 2₁₀₀ \| 0 }
(0,0,0,1/2)' + set click here to show and hide
7	x1,x2,x3,x4+1/2,-1	{ 1' \| 0 0 0 1/2 }
8	-x2,x1-x2,x3,x4+5/6,-1	{ 3'⁺₀₀₁ \| 0 0 0 5/6 }
9	-x1+x2,-x1,x3,x4+1/6,-1	{ 3'^-₀₀₁ \| 0 0 0 1/6 }
10	x2,x1,-x3,-x4+5/6,-1	{ 2'₁₁₀ \| 0 0 0 5/6 }
11	-x1,-x1+x2,-x3,-x4+1/6,-1	{ 2'₀₁₀ \| 0 0 0 1/6 }
12	x1-x2,-x2,-x3,-x4+1/2,-1	{ 2'₁₀₀ \| 0 0 0 1/2 }

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	y,x,-z,+1	2₁₁₀
5	-x,-x+y,-z,+1	2₀₁₀
6	x-y,-y,-z,+1	2₁₀₀
1' + set click here to show and hide
7	x,y,z,-1	1'
8	-y,x-y,z,-1	3'⁺₀₀₁
9	-x+y,-x,z,-1	3'^-₀₀₁
10	y,x,-z,-1	2'₁₁₀
11	-x,-x+y,-z,-1	2'₀₁₀
12	x-y,-y,-z,-1	2'₁₀₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sc1	Sc	0.41960	0.41960	0.50000	1.00000	3
Ge1	Ge	0.00000	0.00000	0.50000	1.00200	1
Ge2	Ge	0.66667	0.33333	0.00000	0.99600	2

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
Fe1	M_xcos1	M_ycos1	M_zcos1	0.53	0.0	0.0	0.57735M_xcos1+1.15470M_ycos1	1.15470M_xcos1+0.57735M_ycos1	0.57735M_zcos1	0.306	0.612	0.0

Atom	x	y
1	0.76980	0.76980
2	0.23020	0.00000
3	0.00000	0.23020

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	M_xcos1	M_ycos1	M_zcos1	0.53000	0.0	0.0	0.57735M_xcos1+1.15470M_ycos1	1.15470M_xcos1+0.57735M_ycos1	0.57735M_zcos1	0.30600	0.61200	0.0
2	1.00000M_xcos1+1.00000M_ycos1	-0.00000M_xcos1+0.00000M_ycos1	-1.00000M_zcos1	0.53001	0.0	0.0	0.57735M_xcos1-0.57735M_ycos1	1.15470M_xcos1-1.15470M_ycos1	0.57735M_zcos1	0.30600	0.61199	0.0
3	1.00000M_xcos1-1.00000M_ycos1	0.00000M_xcos1-1.00000M_ycos1	-0.00000M_zcos1	0.53000	0.0	0.0	0.57735M_xcos1-0.57735M_ycos1	1.15470M_xcos1+0.57735M_ycos1	-1.15470M_zcos1	0.30599	0.61199	0.0

Atom	x	y	z
1	0.41960	0.41960	0.50000
2	0.58040	0.00000	0.50000
3	0.00000	0.58040	0.50000

Atom	x	y	z
1	0.00000	0.00000	0.50000

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

Reference: S. K. Karna, D. Tristant, J. K. Hebert, G. Cao, R. Chapai, W. A. Phelan, Q. Zhang, Y. Wu, C. Dhital, Y. Li, H. B. Cao, W. Tian, C. R. de la Cruz, A. A. Aczel, O. Zaharko, A. Khasanov, M. A. McGuire, A. Roy, W. Xie, D. A. Browne, I. Vekhter, V. Meunier, W. A. Shelton, P. W. Adams, P. T. Sprunger, D. P. Young, R. Jin, J. F. DiTusa, PHYSICAL REVIEW B (2021) 103 014443
DOI: 10.1103/PhysRevB.103.014443
Atomic positions from: same reference

Parent space group (paramagnetic phase): P-62m (#189)
Propagation vector: k1 (0.00000, 0.00000, 0.193)

Transition Temperature: 36 K
Experiment Temperature: 4 K

Lattice parameters of the basic unit cell:
6.54290 6.54290 3.89150 90.00000 90.00000 120.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: P3211'(0,0,g)-t00s
    [View symmetry operations]

Magnetic Point Group: 321' (18.2.66)
    [View symmetry operations]
Symmetry-adapted form of material tensors via

Average positions, magnetic moments and magnetic modulations of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

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     [Show all the atoms]

Average atomic positions of symmetry independent atoms

Label	Atom type	x	y	z	Occupancy	Multiplicity
Fe1	Fe	0.76980	0.76980	0.00000	0.99700	3

Magnetic moment modulation parameters of symmetry independent atoms

Wave vector 1

Atom	Magnetic moment Fourier Cos coeffs						Magnetic moment Fourier Sin coeffs
	Symmetry constraints			Numerical values			Symmetry constraints			Numerical values
	x	y	z	x	y	z	x	y	z	x	y	z
Fe1	M_xcos1	M_ycos1	M_zcos1	0.53	0.0	0.0	0.57735M_xcos1+1.15470M_ycos1	1.15470M_xcos1+0.57735M_ycos1	0.57735M_zcos1	0.306	0.612	0.0

Atom	x	y
1	0.76980	0.76980
2	0.23020	0.00000
3	0.00000	0.23020

Atom	Magnetic moment Fourier Cos coeffs	Magnetic moment Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	M_xcos1	M_ycos1	M_zcos1	0.53000	0.0	0.0	0.57735M_xcos1+1.15470M_ycos1	1.15470M_xcos1+0.57735M_ycos1	0.57735M_zcos1	0.30600	0.61200	0.0
2	1.00000M_xcos1+1.00000M_ycos1	-0.00000M_xcos1+0.00000M_ycos1	-1.00000M_zcos1	0.53001	0.0	0.0	0.57735M_xcos1-0.57735M_ycos1	1.15470M_xcos1-1.15470M_ycos1	0.57735M_zcos1	0.30600	0.61199	0.0
3	1.00000M_xcos1-1.00000M_ycos1	0.00000M_xcos1-1.00000M_ycos1	-0.00000M_zcos1	0.53000	0.0	0.0	0.57735M_xcos1-0.57735M_ycos1	1.15470M_xcos1+0.57735M_ycos1	-1.15470M_zcos1	0.30599	0.61199	0.0

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

Active Irreps:

label	dim. small irrep	dim. full irrep	direction	action	number of modes
mDT3	2	4	special	primary	3

Comments:

NSD and NPD
Position structure from a determination at 285K

Comments (symmetry):

1k incommensurate magnetic structure
k-maximal magnetic symmetry
4-dim irrep along a special direction as primary

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

ScFeGe (#1.1.121)