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,-y,-z,+1	{ -1 \| 0 }
3	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
O1	O	0.29990	0.31710	0.05330	4
O2	O	0.32210	0.29090	0.44360	4
O3	O	0.60920	0.96450	0.25470	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.80000	0.00000	-2.92000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.80000	0.00000	-2.92000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.80000	0.00000	-2.92000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.80000	0.00000	-2.92000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.02130	0.07460	0.25010	m_x,m_y,m_z	-1.50000	3.85000
2	0.97870	0.92540	0.74990	m_x,m_y,m_z	-1.50000	3.85000
3	0.47870	0.57460	0.24990	m_x,-m_y,m_z	-1.50000	3.85000
4	0.52130	0.42540	0.75010	m_x,-m_y,m_z	-1.50000	3.85000

Atom	x	y	z
1	0.29990	0.31710	0.05330
2	0.70010	0.68290	0.94670
3	0.20010	0.81710	0.44670
4	0.79990	0.18290	0.55330

Atom	x	y	z
1	0.32210	0.29090	0.44360
2	0.67790	0.70910	0.55640
3	0.17790	0.79090	0.05640
4	0.82210	0.20910	0.94360

Atom	x	y	z
1	0.60920	0.96450	0.25470
2	0.39080	0.03550	0.74530
3	0.89080	0.46450	0.24530
4	0.10920	0.53550	0.75470

Reference: J.L. Garcia-Munoz, X. Zhang, G. Subias, J. Blasco, Acta Cryst. B (2024) 80 665 - 675
DOI: 10.1107/S2052520624009454
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/c (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 70 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.19974 5.55720 7.43423 90.00 89.71 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [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	Multiplicity	Symmetry constraints on M	M_x	M_z	\|M\|
Co	Co	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	0.80(8)	-2.92(5)	3.02
Mn	Mn	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	0.80(8)	-2.92(5)	3.02
Er	Er	0.02130	0.07460	0.25010	4	m_x,m_y,m_z	-1.50(7)	3.85(5)	4.12

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.80000	0.00000	-2.92000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.80000	0.00000	-2.92000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.50000	m_x,m_y,m_z	0.80000	0.00000	-2.92000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	0.80000	0.00000	-2.92000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.02130	0.07460	0.25010	m_x,m_y,m_z	-1.50000	3.85000
2	0.97870	0.92540	0.74990	m_x,m_y,m_z	-1.50000	3.85000
3	0.47870	0.57460	0.24990	m_x,-m_y,m_z	-1.50000	3.85000
4	0.52130	0.42540	0.75010	m_x,-m_y,m_z	-1.50000	3.85000

[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	9

Comments:

NPD
Non-standard parent setting: P2_1/n
The refined Co/Mn occupancies in the sample give a degree of order of 94% at the B-sublattice.
Structural and magnetic refinements performed at 2K
The moments of the Mn and Co sites have been constrained to be equal in the refinement
FM ordering of Co2+/Mn4+ moments below ca. 70 K
Magnetic order of Er moments develops below 30 K (AFM coupling between Er and Co/Mn sublattices). Incomplete order of Er moments at 2 K.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim active irrep: equivalent to the MSG assignment
Ferrimagnetic ground state
Non-polar symmetry. Type II multiferroicity is not possible, in contradiction with some previous publications.

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

Er2MnCoO6 (#0.1109)

Er₂MnCoO₆ (#0.1109)