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	{ 2₁₀₀ \| 1/2 0 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y,z,+1	{ m₁₀₀ \| 1/2 0 0 }
5	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
6	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
8	x+1/2,y+1/2,-z,-1	{ m'₀₀₁ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity
Er1	Er	0.25000	0.75000	0.22155	1.00000	2
Er2	Er	0.25000	0.75000	0.71656	1.00000	2
Cu1	Cu	0.25000	0.25000	0.26921	0.76120	2
Mn1	Mn	0.25000	0.25000	0.26921	0.23880	2
Cu2	Cu	0.25000	0.25000	0.75880	0.23880	2
O1	O	0.43760	0.06120	0.26692	1.00000	8
O2	O	0.25000	0.55871	-0.04130	1.00000	4
O3	O	0.03348	0.25000	-0.07824	1.00000	4
O4	O	0.25000	0.03428	0.58121	1.00000	4
O5	O	-0.06471	0.25000	0.54143	1.00000	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.75880	m_x,0,0	-2.15000	0.00000	0.00000
2	0.75000	0.75000	0.24120	m_x,0,0	-2.15000	0.00000	0.00000

Atom	x	y	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	m_x,m_y,m_z	2.28000	-0.19000
2	0.50000	0.00000	m_x,-m_y,-m_z	2.28000	0.19000
3	0.00000	0.50000	m_x,-m_y,m_z	2.28000	0.19000
4	0.50000	0.50000	m_x,m_y,-m_z	2.28000	-0.19000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.31000
2	0.50000	0.00000	0.50000	m_x,-m_y,-m_z	1.31000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.31000
4	0.50000	0.50000	0.50000	m_x,m_y,-m_z	1.31000

Atom	x	y	z
1	0.25000	0.75000	0.22155
2	0.75000	0.25000	0.77845

Atom	x	y	z
1	0.25000	0.75000	0.71656
2	0.75000	0.25000	0.28344

Atom	x	y	z
1	0.25000	0.25000	0.26921
2	0.75000	0.75000	0.73079

Atom	x	y	z
1	0.25000	0.25000	0.26921
2	0.75000	0.75000	0.73079

Atom	x	y	z
1	0.25000	0.25000	0.75880
2	0.75000	0.75000	0.24120

Atom	x	y	z
1	0.43760	0.06120	0.26692
2	0.93760	0.93880	0.73308
3	0.56240	0.93880	0.73308
4	0.06240	0.06120	0.26692
5	0.56240	0.56120	0.73308
6	0.06240	0.43880	0.26692
7	0.43760	0.43880	0.26692
8	0.93760	0.56120	0.73308

Atom	x	y	z
1	0.25000	0.55871	0.95870
2	0.75000	0.44129	0.04130
3	0.75000	0.05871	0.04130
4	0.25000	0.94129	0.95870

Atom	x	y	z
1	0.03348	0.25000	0.92176
2	0.53348	0.75000	0.07824
3	0.96652	0.75000	0.07824
4	0.46652	0.25000	0.92176

Atom	x	y	z
1	0.25000	0.03428	0.58121
2	0.75000	0.96572	0.41879
3	0.75000	0.53428	0.41879
4	0.25000	0.46572	0.58121

Atom	x	y	z
1	0.93529	0.25000	0.54143
2	0.43529	0.75000	0.45857
3	0.06471	0.75000	0.45857
4	0.56471	0.25000	0.54143

Reference: John M. Attah-Baah, Dmitry D. Khalyavin, Pascal Manuel, Nilson S. Ferreira, Alexei A. Belik, Roger D. Johnson, Acta Cryst. B (2024) 80 656 - 664
DOI: 10.1107/S2052520624008965
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pmmn (#59)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 172 K
Experiment Temperature: 140 K

Lattice parameters of the magnetic unit cell:
7.31474 7.26400 7.77047 90.00000 90.00000 90.00000
Transformation from parent structure: (b,-a,c;1/2,1/2,0)
    [View matrix form]

BNS Magnetic Space Group: Pmm'n' (#59.410) (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\|
Mn2	Mn	0.25000	0.25000	0.75880	0.76120	2	M_x,0,0	-2.15	0.0	2.15
Mn3	Mn	0.00000	0.00000	0.00000	1.00000	4	M_x,M_y,M_z	2.28	-0.19	2.29
Mn4	Mn	0.00000	0.00000	0.50000	1.00000	4	M_x,M_y,M_z	1.31	0.0	1.31

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.25000	0.25000	0.75880	m_x,0,0	-2.15000	0.00000	0.00000
2	0.75000	0.75000	0.24120	m_x,0,0	-2.15000	0.00000	0.00000

Atom	x	y	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	m_x,m_y,m_z	2.28000	-0.19000
2	0.50000	0.00000	m_x,-m_y,-m_z	2.28000	0.19000
3	0.00000	0.50000	m_x,-m_y,m_z	2.28000	0.19000
4	0.50000	0.50000	m_x,m_y,-m_z	2.28000	-0.19000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.31000
2	0.50000	0.00000	0.50000	m_x,-m_y,-m_z	1.31000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.31000
4	0.50000	0.50000	0.50000	m_x,m_y,-m_z	1.31000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	7

Comments:

NPD
Ferromagnet along a in the standard MSG setting used (a in the parent Pmmn structure)

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active

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

Er2CuMn5O12 (#0.1069)

Er₂CuMn₅O₁₂ (#0.1069)