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	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
3	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
4	x-y,-y,-z,-1	{ 2'₁₀₀ \| 0 }
5	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
6	-x,-x+y,-z,-1	{ 2'₀₁₀ \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-y,x-y,z,+1	3⁺₀₀₁
3	-x+y,-x,z,+1	3^-₀₀₁
4	x-y,-y,-z,-1	2'₁₀₀
5	y,x,-z,-1	2'₁₁₀
6	-x,-x+y,-z,-1	2'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Na1	Na	0.37300	0.00000	0.00000	3
F1	F	0.89900	0.10200	0.77600	6
F2	F	0.53500	0.40400	0.71200	6
F3	F	0.23100	0.77000	0.70600	6

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.71100	0.00000	0.50000	m_x,2m_x,m_z	4.70000
2	0.00000	0.71100	0.50000	-2m_x,-m_x,m_z	4.70000
3	0.28900	0.28900	0.50000	m_x,-m_x,m_z	4.70000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-4.34000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.51100	0,0,m_z	0.00000	0.00000	-4.42000
2	0.66666	0.33333	0.48900	0,0,m_z	0.00000	0.00000	-4.42000

Atom	x	y
1	0.37300	0.00000
2	0.00000	0.37300
3	0.62700	0.62700

Atom	x	y	z
1	0.89900	0.10200	0.77600
2	0.89800	0.79700	0.77600
3	0.20300	0.10100	0.77600
4	0.79700	0.89800	0.22400
5	0.10200	0.89900	0.22400
6	0.10100	0.20300	0.22400

Atom	x	y	z
1	0.53500	0.40400	0.71200
2	0.59600	0.13100	0.71200
3	0.86900	0.46500	0.71200
4	0.13100	0.59600	0.28800
5	0.40400	0.53500	0.28800
6	0.46500	0.86900	0.28800

Atom	x	y	z
1	0.23100	0.77000	0.70600
2	0.23000	0.46100	0.70600
3	0.53900	0.76900	0.70600
4	0.46100	0.23000	0.29400
5	0.77000	0.23100	0.29400
6	0.76900	0.53900	0.29400

Reference: G. Courbion and M. Leblanc, Journal of Magnetism and Magnetic Materials (1988) 74 158-164.
DOI: 10.1016/0304-8853(88)90063-7
Atomic positions from: same reference

Parent space group (paramagnetic phase): P321 (#150)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 45 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
9.017 9.017 4.966 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P32'1 (#150.27) (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: 32' (18.3.67)
    [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_z	\|M\|
Mn1	Mn	0.71100	0.00000	0.50000	3	m_x,2m_x,m_z	4.70(11)	4.70
Fe1	Fe	0.00000	0.00000	0.00000	1	0,0,m_z	-4.34(11)	4.34
Fe2	Fe	0.33333	0.66667	0.51100	2	0,0,m_z	-4.42(13)	4.42

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.71100	0.00000	0.50000	m_x,2m_x,m_z	4.70000
2	0.00000	0.71100	0.50000	-2m_x,-m_x,m_z	4.70000
3	0.28900	0.28900	0.50000	m_x,-m_x,m_z	4.70000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	0,0,m_z	0.00000	0.00000	-4.34000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.33333	0.66667	0.51100	0,0,m_z	0.00000	0.00000	-4.42000
2	0.66666	0.33333	0.48900	0,0,m_z	0.00000	0.00000	-4.42000

[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	4

Comments:

NPD
Positional structure from a determination at 50K
Ferrimagnetic

Comments (symmetry):

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

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
administrador.bcs@ehu.eus

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

NaMnFeF6 (#0.310)

NaMnFeF₆ (#0.310)