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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,y,z,-1	m'₁₀₀
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Occupancy	Multiplicity
Bi1	Bi	0.02380	0.25000	0.99310	0.85	4
Ca1	Ca	0.02380	0.25000	0.99310	0.15	4
O1	O	0.47260	0.25000	0.07450	1.	4
O2	O	0.21250	0.54550	0.21710	1.	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-2.21000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	2.21000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.21000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.21000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-2.21000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	2.21000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.21000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.21000

Atom	x	y	z
1	0.02380	0.25000	0.99310
2	0.47620	0.75000	0.49310
3	0.97620	0.75000	0.00690
4	0.52380	0.25000	0.50690

Atom	x	y	z
1	0.02380	0.25000	0.99310
2	0.47620	0.75000	0.49310
3	0.97620	0.75000	0.00690
4	0.52380	0.25000	0.50690

Atom	x	y	z
1	0.47260	0.25000	0.07450
2	0.02740	0.75000	0.57450
3	0.52740	0.75000	0.92550
4	0.97260	0.25000	0.42550

Atom	x	y	z
1	0.21250	0.54550	0.21710
2	0.28750	0.45450	0.71710
3	0.78750	0.45450	0.78290
4	0.71250	0.54550	0.28290
5	0.71250	0.95450	0.28290
6	0.78750	0.04550	0.78290
7	0.28750	0.04550	0.71710
8	0.21250	0.95450	0.21710

Reference: V. A. Khomchenko, M. Dasa, J. A. Paixao, M. V. Silibin, D. V. Karpinsky, Journal of Alloys and Compounds (2022) 901 163682
DOI: 10.1016/j.jallcom.2022.163682
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 268 K
Experiment Temperature: 5 K

Lattice parameters of the magnetic unit cell:
5.52130 7.79850 5.49160 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'm'a (#62.446) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.50000	0.55	4	m_x,m_y,m_z	0.0	-2.21(2)	0.0	2.21
Mn1	Mn	0.00000	0.00000	0.50000	0.45	4	m_x,m_y,m_z	0.0	-2.21(2)	0.0	2.21

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-2.21000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	2.21000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.21000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.21000

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	-2.21000
2	0.50000	0.00000	0.00000	-m_x,-m_y,m_z	2.21000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.21000
4	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.21000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	3

Comments:

NPD
Moment is assigned to the mixed Fe/Mn site. Here for the sake of the format used the moment is associated separately to both species.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
weak FM along c is to be expected.

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

Bi0.85Ca0.15Fe0.55Mn0.45O3 (#0.820)

Bi_0.85Ca_0.15Fe_0.55Mn_0.45O₃ (#0.820)