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	Occupancy	Multiplicity
Mn1	Mn	0.50000	0.00000	0.00000	0.3	2
W1	W	0.50000	0.00000	0.50000	0.5	2
Mn2	Mn	0.50000	0.00000	0.50000	0.2	2
Ca1	Ca	0.00790	0.03840	0.24900	1.	4
O1	O	0.29100	0.29100	0.03500	1.	4
O2	O	0.29600	0.29200	0.45700	1.	4
O3	O	0.92530	0.48170	0.24900	1.	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	-1.70000	0.00000	0.50000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-1.70000	0.00000	0.50000

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	1.70000	0.00000	-0.50000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	1.70000	0.00000	-0.50000

Atom	x	y	z
1	0.50000	0.00000	0.00000
2	0.00000	0.50000	0.50000

Atom	x	y	z
1	0.50000	0.00000	0.50000
2	0.00000	0.50000	0.00000

Atom	x	y	z
1	0.50000	0.00000	0.50000
2	0.00000	0.50000	0.00000

Atom	x	y	z
1	0.00790	0.03840	0.24900
2	0.99210	0.96160	0.75100
3	0.49210	0.53840	0.25100
4	0.50790	0.46160	0.74900

Atom	x	y	z
1	0.29100	0.29100	0.03500
2	0.70900	0.70900	0.96500
3	0.20900	0.79100	0.46500
4	0.79100	0.20900	0.53500

Atom	x	y	z
1	0.29600	0.29200	0.45700
2	0.70400	0.70800	0.54300
3	0.20400	0.79200	0.04300
4	0.79600	0.20800	0.95700

Atom	x	y	z
1	0.92530	0.48170	0.24900
2	0.07470	0.51830	0.75100
3	0.57470	0.98170	0.25100
4	0.42530	0.01830	0.74900

Reference: C.A. Garcia-Ramos, S. Larregola, M. Retuerto, M.T. Fernandez-Diaz, K. Krezhov and J.A. Alonso, Solid State Sciences (2018) 80 72-80.
DOI: 10.1016/j.solidstatesciences.2018.03.022
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/n (#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: 175 K
Experiment Temperature: 50 K

Lattice parameters of the magnetic unit cell:
5.40870 5.47460 7.68230 90.00 90.03 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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.50000	0.00000	0.00000	0.7	2	m_x,m_y,m_z	-1.7	0.0	0.5	1.77
Fe2	Fe	0.50000	0.00000	0.50000	0.3	2	m_x,m_y,m_z	1.7	0.0	-0.5	1.77

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	-1.70000	0.00000	0.50000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	-1.70000	0.00000	0.50000

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	1.70000	0.00000	-0.50000
2	0.00000	0.50000	0.00000	m_x,-m_y,m_z	1.70000	0.00000	-0.50000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action
mGM2+	1	1	primary

Comments:

NPD
Position structure from a determination at 293K
Non-standard parent setting P2_1/n
Moments have been atributed to the sites, without specific atomic asignments. Here for simplicity they are asigned to the Fe atoms.
Moment components are only approximate (they have been estimated from a figure of the article)
FM on the ac plane
The model can be considered a compensated ferrimagnetic, but the compensation was partially forced by assuming in the refinement equal magnitude and collinearity of the moments in the two independent sites.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary

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

Ca2FeMn0.5W0.5O6 (#0.500)

Ca₂FeMn_0.5W_0.5O₆ (#0.500)