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+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
Ca1	Ca	0.48730	0.55544	0.25310	4
O1	O	0.31820	0.28110	0.05630	4
O2	O	0.21120	0.81190	0.04840	4
O3	O	0.59850	0.96880	0.23220	4

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	-2.41000	-0.80000	-3.53000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	2.41000	-0.80000	3.53000

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	-0.16000	0.00000	0.15000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.16000	0.00000	-0.15000

Atom	x	y	z
1	0.48730	0.55544	0.25310
2	0.01270	0.05544	0.24690
3	0.51270	0.44456	0.74690
4	0.98730	0.94456	0.75310

Atom	x	y	z
1	0.31820	0.28110	0.05630
2	0.18180	0.78110	0.44370
3	0.68180	0.71890	0.94370
4	0.81820	0.21890	0.55630

Atom	x	y	z
1	0.21120	0.81190	0.04840
2	0.28880	0.31190	0.45160
3	0.78880	0.18810	0.95160
4	0.71120	0.68810	0.54840

Atom	x	y	z
1	0.59850	0.96880	0.23220
2	0.90150	0.46880	0.26780
3	0.40150	0.03120	0.76780
4	0.09850	0.53120	0.73220

Reference: A.S. Cavichini, M.T. Orlando, J.B. Depianti, J.L. Passamai, F. Damay, F. Porcher and E. Granado, Physical Review B (2018) 97 054431.
DOI: 10.1103/physrevb.97.054431
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: 121 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
5.42500 5.64480 7.71650 90.00 90.28 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (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.1 (5.1.12)
    [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_y	M_z	\|M\|
Mn1	Mn	0.50000	0.00000	0.50000	2	m_x,m_y,m_z	-2.41(3)	-0.8(3)	-3.53(3)	4.34
Re1	Re	0.50000	0.00000	0.00000	2	m_x,m_y,m_z	-0.16(4)	0.0	0.15(4)	0.22

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	-2.41000	-0.80000	-3.53000
2	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	2.41000	-0.80000	3.53000

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	-0.16000	0.00000	0.15000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	0.16000	0.00000	-0.15000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	6

Comments:

NPD
Parent structure in non-standard P2_1/n setting.
FM along the b direction.
The fit could not distinguish the sign of the FM my component for the Mn atoms. The fit was undistinguishable for positive and negative values. Here from the two possibilities, the one where the spin follows the tilt of the octahedra is chosen.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep active

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

Ca2MnReO6 (#0.204)

Ca₂MnReO₆ (#0.204)