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+1/2,y+1/2,-z,+1	{ 2₀₁₀ \| 1/2 1/2 0 }
3	x,y,-z,+1	{ m₀₀₁ \| 0 }
4	-x+1/2,y+1/2,z,+1	{ m₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	x,y,-z,+1	m₀₀₁
4	-x,y,z,+1	m₁₀₀

Reference: B.P. de Laune, F.J. Berry, J.F. Marco, S.L. Horswell and C. Greaves, Journal of Materials Chemistry C (2016) 4 5320-5325.
DOI: 10.1039/c6tc01034b
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4₂/mbc (#135)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 24 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
8.47250 8.47250 6.10040 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pmc2₁ (#26.66) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (-c,-a,b;1/4,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: mm2.1 (7.1.20)
    [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]

Magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.50000	0.25000	1.	4	m_x,m_y,m_z	-3.72(5)	0.0	0.41(7)	3.74

Non-magnetic atoms:

Label	Atom type	x	y	z	Occupancy	Multiplicity
Pb1_1	Pb	0.15470	0.15580	0.00000	0.5	2
Pb1_2	Pb	0.84530	0.84420	0.00000	0.5	2
Pb1_3	Pb	0.84420	0.15470	0.50000	0.5	2
Pb1_4	Pb	0.15580	0.84530	0.50000	0.5	2
Bi1_1	Bi	0.15470	0.15580	0.00000	0.5	2
Bi1_2	Bi	0.84530	0.84420	0.00000	0.5	2
Bi1_3	Bi	0.84420	0.15470	0.50000	0.5	2
Bi1_4	Bi	0.15580	0.84530	0.50000	0.5	2
O1_1	O	0.66870	0.16870	0.25000	1.	4
O1_2	O	0.33130	0.83130	0.25000	1.	4
O2_1	O	0.09160	0.63130	0.00000	1.	2
O2_2	O	0.90840	0.36870	0.00000	1.	2
O2_3	O	0.36870	0.09160	0.50000	1.	2
O2_4	O	0.63130	0.90840	0.50000	1.	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,m_z	-3.72000	0.41000
2	0.50000	0.00000	0.75000	-m_x,m_y,-m_z	3.72000	-0.41000
3	0.00000	0.50000	0.75000	-m_x,-m_y,m_z	3.72000	0.41000
4	0.50000	0.00000	0.25000	m_x,-m_y,-m_z	-3.72000	-0.41000

Atom	x	y	z
1	0.15470	0.15580	0.00000
2	0.34530	0.65580	0.00000

Atom	x	y	z
1	0.84530	0.84420	0.00000
2	0.65470	0.34420	0.00000

Atom	x	y	z
1	0.84420	0.15470	0.50000
2	0.65580	0.65470	0.50000

Atom	x	y	z
1	0.15580	0.84530	0.50000
2	0.34420	0.34530	0.50000

Atom	x	y	z
1	0.15470	0.15580	0.00000
2	0.34530	0.65580	0.00000

Atom	x	y	z
1	0.84530	0.84420	0.00000
2	0.65470	0.34420	0.00000

Atom	x	y	z
1	0.84420	0.15470	0.50000
2	0.65580	0.65470	0.50000

Atom	x	y	z
1	0.15580	0.84530	0.50000
2	0.34420	0.34530	0.50000

Atom	x	y	z
1	0.66870	0.16870	0.25000
2	0.83130	0.66870	0.75000
3	0.66870	0.16870	0.75000
4	0.83130	0.66870	0.25000

Atom	x	y	z
1	0.33130	0.83130	0.25000
2	0.16870	0.33130	0.75000
3	0.33130	0.83130	0.75000
4	0.16870	0.33130	0.25000

Atom	x	y	z
1	0.09160	0.63130	0.00000
2	0.40840	0.13130	0.00000

Atom	x	y	z
1	0.90840	0.36870	0.00000
2	0.59160	0.86870	0.00000

Atom	x	y	z
1	0.36870	0.09160	0.50000
2	0.13130	0.59160	0.50000

Atom	x	y	z
1	0.63130	0.90840	0.50000
2	0.86870	0.40840	0.50000

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

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.50000	0.25000	4	m_x,m_y,m_z	-3.72(5)	0.0	0.41(7)	3.74

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.00000	0.50000	0.25000	m_x,m_y,m_z	-3.72000	0.41000
2	0.50000	0.00000	0.75000	-m_x,m_y,-m_z	3.72000	-0.41000
3	0.00000	0.50000	0.75000	-m_x,-m_y,m_z	3.72000	0.41000
4	0.50000	0.00000	0.25000	m_x,-m_y,-m_z	-3.72000	-0.41000

[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
mGM5-	2	2	special	primary	2
mGM2+	1	1		primary	1

Comments:

NPD
Refinement done under a P1 model without restrictions, without using either symmetry or representation analysis.
The weak mz component, which breaks the collinearity and the magnetic symmetry of the prevailing mx arrangement is only reported for the 4K model (not detected at 20K and at 16K).

Comments (symmetry):

1k magnetic structure
Two irreps active as primary. The mGM5- irrep (special irrep direction) corresponds to the prevailing Ax spin arrangement. The mGM2+ irrep is associated with the weak mz component (Cz arrangememt).
The weak mz component breaks the MSG associated with the mGM5- arrangement.
Polar symmetry. If insulator, magnetic induced ferroelectricity (type II multiferroic) along b would be expected.

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

FePbBiO4 (#0.214)

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