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	-x1,-x2+1/2,x3,x4+1/2,-1	{ 2'₀₀₁ \| 0 1/2 0 1/2 }
3	-x1,x2+1/2,-x3,-x4,+1	{ 2₀₁₀ \| 0 1/2 0 0 }
4	x1,-x2,-x3,-x4+1/2,-1	{ 2'₁₀₀ \| 0 0 0 1/2 }
5	-x1,-x2,-x3,-x4,+1	{ -1 \| 0 }
6	x1,x2+1/2,-x3,-x4+1/2,-1	{ m'₀₀₁ \| 0 1/2 0 1/2 }
7	x1,-x2+1/2,x3,x4,+1	{ m₀₁₀ \| 0 1/2 0 0 }
8	-x1,x2,x3,x4+1/2,-1	{ m'₁₀₀ \| 0 0 0 1/2 }
(1/2,1/2,1/2,0) + set click here to show and hide
9	x1+1/2,x2+1/2,x3+1/2,x4,+1	{ 1 \| 1/2 1/2 1/2 0 }
10	-x1+1/2,-x2,x3+1/2,x4+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 1/2 }
11	-x1+1/2,x2,-x3+1/2,-x4,+1	{ 2₀₁₀ \| 1/2 0 1/2 0 }
12	x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 1/2 }
13	-x1+1/2,-x2+1/2,-x3+1/2,-x4,+1	{ -1 \| 1/2 1/2 1/2 0 }
14	x1+1/2,x2,-x3+1/2,-x4+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 1/2 }
15	x1+1/2,-x2,x3+1/2,x4,+1	{ m₀₁₀ \| 1/2 0 1/2 0 }
16	-x1+1/2,x2+1/2,x3+1/2,x4+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,-1	2'₀₀₁
3	-x,y,-z,+1	2₀₁₀
4	x,-y,-z,-1	2'₁₀₀
5	-x,-y,-z,+1	-1
6	x,y,-z,-1	m'₀₀₁
7	x,-y,z,+1	m₀₁₀
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Bi1	Bi	0	0.25	0.5097(6)	0.8	4
La1	La	0	0.25	0.5097(6)	0.2	4
Sc1	Sc	0	0	0	0.5	4
O1	O	0.25	-0.0442(3)	0.25	1	8
O2	O	0	0.25	0.0843(6)	1	4

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	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	Displacement vector Fourier Cos coeffs	Displacement vector Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
Bi1	d_xc1	0	0	-0.0456(11)	0.0	0.0	d_xs1	0	0	0.0397(12)	0.0	0.0
La1	d_xc1	0	0	-0.0456	0.0	0.0	d_xs1	0	0	0.0397	0.0	0.0
Sc1	0	0	0	0.0	0.0	0.0	d_xs1	0	0	-0.0073	0.0	0.0
O1	0	d_yc1	0	0.0	-0.0166(9)	0.0	d_xs1	0	d_zs1	0.0422(12)	0.0	-0.0459(12)
O2	d_xc1	0	0	-0.0077(18)	0.0	0.0	d_xs1	0	0	-0.0776(15)	0.0	0.0

Atom	x	y	z	Symmetry constraints on M	M_0x	M_0y	M_0z
1	0.00000	0.00000	0.00000	0,m_y,m_z	0.00000	0.00000	3.84000
2	0.00000	0.50000	0.00000	0,m_y,-m_z	0.00000	0.00000	-3.84000
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3	0.50000	0.50000	0.50000	0,m_y,m_z	0.00000	0.00000	3.84000
4	0.50000	0.00000	0.50000	0,m_y,-m_z	0.00000	0.00000	-3.84000

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	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
2	-M_xcos1	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
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3	M_xcos1	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
4	-M_xcos1	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z
1	0.00000	0.25000	0.50970
2	0.00000	0.75000	0.49030
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3	0.50000	0.75000	0.00970
4	0.50000	0.25000	0.99030

Atom	x	y	z
1	0.00000	0.25000	0.50970
2	0.00000	0.75000	0.49030
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3	0.50000	0.75000	0.00970
4	0.50000	0.25000	0.99030

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.00000	0.50000	0.00000
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3	0.50000	0.50000	0.50000
4	0.50000	0.00000	0.50000

Atom	x	y	z
1	0.25000	0.95580	0.25000
2	0.75000	0.54420	0.25000
3	0.75000	0.45580	0.75000
4	0.25000	0.04420	0.75000
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5	0.75000	0.04420	0.75000
6	0.25000	0.45580	0.75000
7	0.25000	0.54420	0.25000
8	0.75000	0.95580	0.25000

Atom	x	y	z
1	0.00000	0.25000	0.08430
2	0.00000	0.75000	0.91570
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3	0.50000	0.75000	0.58430
4	0.50000	0.25000	0.41570

Reference: D.D. Khalyavin, A.N. Salak, A.B. Lopes, N.M. Olekhnovich, A.V. Pushkarev, Y.V. Radyush, E.L. Fertman, V.A. Desnenko, A.V. Fedorchenko, P. Manuel, A. Feher, J.M. Vieira and M.G.S. Ferreira, Physical Review B (2015) 92 224428.
DOI: 10.1103/physrevb.92.224428
Atomic positions from: same reference

Parent space group (paramagnetic phase): Imma (#74)
Propagation vector: k1 (0.000000, 0.000000, 0.534000)

Transition Temperature: 220 K
Experiment Temperature: 1.5 K

Lattice parameters of the basic unit cell:
5.6828(3) 7.9533(2) 5.7129(3) 90 90 90
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

Magnetic Superspace Group: Im'ma'(00g)s00
    [View symmetry operations]

Magnetic Point Group: m'm'm (8.4.27)
    [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 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\|
Fe1	Fe	0	0	0	0.5	4	0,m_y,m_z	0.0	0.0	3.84(5)	3.84

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	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	x	y	z	Symmetry constraints on M	M_0x	M_0y	M_0z
1	0.00000	0.00000	0.00000	0,m_y,m_z	0.00000	0.00000	3.84000
2	0.00000	0.50000	0.00000	0,m_y,-m_z	0.00000	0.00000	-3.84000
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3	0.50000	0.50000	0.50000	0,m_y,m_z	0.00000	0.00000	3.84000
4	0.50000	0.00000	0.50000	0,m_y,-m_z	0.00000	0.00000	-3.84000

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	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
2	-M_xcos1	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
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3	M_xcos1	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0
4	-M_xcos1	0	0	0.0	0.0	0.0	0	0	0	0.0	0.0	0.0

Atom	Displacement vector Fourier Cos coeffs	Displacement vector Fourier Sin coeffs
Symmetry constraints	Numerical values	Symmetry constraints	Numerical values
x	y	z	x	y	z	x	y	z	x	y	z
1	0	0	0	0.0	0.0	0.0	U_xcos1+U_ysin1	0	0	-0.00730	0.0	0.0
2	0	0	0	0.0	0.0	0.0	U_xcos1+U_ysin1	0	0	-0.00730	0.0	0.0
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3	0	0	0	0.0	0.0	0.0	U_xcos1+U_ysin1	0	0	-0.00730	0.0	0.0
4	0	0	0	0.0	0.0	0.0	U_xcos1+U_ysin1	0	0	-0.00730	0.0	0.0

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes	is present?
LD4	1	2	primary	.	.
mGM4+	1	1	primary	2	.
mLD1	1	2	secondary	1	no

Comments:

NPD
Above T_N the structure is incommensurately structural modulated with SSG Imma(00g)s00, corresponding to the presence of the LD4 displacive modulation over the Imma structure.

Comments (symmetry):

1k incommensurate magnetic structure
Incommensurate structural modulated structure with a k=0 magnetic component.
FM along b is also symmetry allowed but not present in the model. It belongs to the same irrep mGM4+ of Imma associated with the observed AFM k=0 arrangement. This mGM4+ irrep can be considered one of the two primary irreps, if Imma is taken as parent space group of both the structural and the magnetic distortions.
A magnetic modulation of the Fe moments along the x direction is allowed by the MSSG and it has null amplitude. It corresponds to a secondary irrep distortion (mLD1), which is trilinearly coupled with the two primary irreps.

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

Bi_0.8La_0.2Fe_0.5Sc_0.5O₃ (#1.1.88)

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

Bi0.8La0.2Fe0.5Sc0.5O3 (#1.1.88)

Bi_0.8La_0.2Fe_0.5Sc_0.5O₃ (#1.1.88)