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,x3,x1,x4+2/3,+1	{ 3^-₁₁₁ \| 0 0 0 2/3 }
3	x3,x1,x2,x4+1/3,+1	{ 3⁺₁₁₁ \| 0 0 0 1/3 }
4	-x2,-x1,-x3,-x4+1/3,-1	{ 2'_1-10 \| 0 0 0 1/3 }
5	-x1,-x3,-x2,-x4,-1	{ 2'_01-1 \| 0 }
6	-x3,-x2,-x1,-x4+2/3,-1	{ 2'_-101 \| 0 0 0 2/3 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	y,z,x,+1	3^-₁₁₁
3	z,x,y,+1	3⁺₁₁₁
4	-y,-x,-z,-1	2'_1-10
5	-x,-z,-y,-1	2'_01-1
6	-z,-y,-x,-1	2'_-101

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pd1_1	Pd	0.50000	0.00000	0.50000	0.98100	3

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
Mn1_1	M_xcos1	-0.5M_xcos1	-0.5M_xcos1	3.36	-1.68	-1.68	0	√3/2M_xcos1	-√3/2M_xcos1	0.0	2.91	-2.91

Atom	x	y	z	Symmetry constraints on M	M_0x	M_0y	M_0z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	1.67000	1.67000	1.67000

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	-1/2M_xcos1	-1/2M_xcos1	3.36000	-1.68000	-1.68000	0	√3/2M_xcos1	-√3/2M_xcos1	0.0	2.91000	-2.91000

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

Reference: P. Onnerud, Y. Andersson, R. Tellgren, P. Nordblad, JOURNAL OF SOLID STATE CHEMISTRY (?) 128 109 - 114
DOI: 10.1006/jssc.1996.7181
Atomic positions from: ICSD #150138

Parent space group (paramagnetic phase): Pm-3m (#221)
Propagation vector: k1 (0.0972(4), 0.0972, 0.0972)

Transition Temperature: 190 K
Experiment Temperature: 10 K

Lattice parameters of the basic unit cell:
3.88770 3.88770 3.88770 90.00000 90.00000 90.00000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: R32'(0,0,g)t0
    [View symmetry operations]

Magnetic Point Group: 32' (18.3.67)
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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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Average atomic positions and magnetic moments of symmetry independent atoms

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_0x	M_0y	M_0z	\|M\|
Mn1_1	Mn	0.00000	0.00000	0.00000	0.94300	1	m_x,m_x,m_x	1.67	1.67	1.67	2.89

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
Mn1_1	M_xcos1	-0.5M_xcos1	-0.5M_xcos1	3.36	-1.68	-1.68	0	√3/2M_xcos1	-√3/2M_xcos1	0.0	2.91	-2.91

Atom	x	y	z	Symmetry constraints on M	M_0x	M_0y	M_0z
1	0.00000	0.00000	0.00000	m_x,m_x,m_x	1.67000	1.67000	1.67000

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	-1/2M_xcos1	-1/2M_xcos1	3.36000	-1.68000	-1.68000	0	√3/2M_xcos1	-√3/2M_xcos1	0.0	2.91000	-2.91000

[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
mGM4+	3	3	special	primary	1
mLD3	2	16	special	primary	1

Comments:

NPD
Moment components with non-significant digits to yield the reported moment magnitudes
Helical moment magnitude perpendicular to the propagation vector: 4.11(4)

Comments (symmetry):

1k conical incommensurate magnetic structure
Two irreps involved one for k=(0,0,0) and another one for the incommensurate wave vector
k-aximal magnetic symmetry
Chiral structure. Equivalent domain related structure with opposite sense of rotation of the spins.
The star of the irrep mLD3 has 4 pairs of (k,-k) vectors. Multi-k arrangements involving also the other (k,-k) pairs of the irrep star were not considered.

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

Pd_2.94Mn_0.94 (#1.1.101)

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

Pd2.94Mn0.94 (#1.1.101)

Pd_2.94Mn_0.94 (#1.1.101)