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	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,y+1/2,-z,+1	{ 2₀₁₀ \| 0 1/2 0 }
4	-x+1/2,-y,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
5	-x,-y,-z,+1	{ -1 \| 0 }
6	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
7	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
8	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x,-y,-z,+1	2₁₀₀
3	-x,y,-z,+1	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-x,-y,-z,+1	-1
6	-x,y,z,+1	m₁₀₀
7	x,-y,z,+1	m₀₁₀
8	x,y,-z,+1	m₀₀₁

Label	Atom type	x	y	z	Multiplicity
Rb1	Rb	0.99420	0.25000	0.37980	4
F1	F	0.74130	0.06440	0.57840	8
F2	F	0.37910	0.00770	0.66980	8
F3	F	0.43220	0.25000	0.46720	4
F4	F	0.56820	0.25000	0.84070	4

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.80140	0.25000	0.73020	0,m_y,0	3.99000
2	0.30140	0.25000	0.76980	0,-m_y,0	-3.99000
3	0.19860	0.75000	0.26980	0,m_y,0	3.99000
4	0.69860	0.75000	0.23020	0,-m_y,0	-3.99000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-4.29000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-4.29000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	4.29000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	4.29000

Atom	x	y	z
1	0.99420	0.25000	0.37980
2	0.49420	0.25000	0.12020
3	0.00580	0.75000	0.62020
4	0.50580	0.75000	0.87980

Atom	x	y	z
1	0.74130	0.06440	0.57840
2	0.24130	0.43560	0.92160
3	0.25870	0.56440	0.42160
4	0.75870	0.93560	0.07840
5	0.25870	0.93560	0.42160
6	0.75870	0.56440	0.07840
7	0.74130	0.43560	0.57840
8	0.24130	0.06440	0.92160

Atom	x	y	z
1	0.37910	0.00770	0.66980
2	0.87910	0.49230	0.83020
3	0.62090	0.50770	0.33020
4	0.12090	0.99230	0.16980
5	0.62090	0.99230	0.33020
6	0.12090	0.50770	0.16980
7	0.37910	0.49230	0.66980
8	0.87910	0.00770	0.83020

Atom	x	y	z
1	0.43220	0.25000	0.46720
2	0.93220	0.25000	0.03280
3	0.56780	0.75000	0.53280
4	0.06780	0.75000	0.96720

Atom	x	y	z
1	0.56820	0.25000	0.84070
2	0.06820	0.25000	0.65930
3	0.43180	0.75000	0.15930
4	0.93180	0.75000	0.34070

Reference: S.W. Kim, S.-H. Kim, P.S. Halasyamani, M.A. Green, K.P. Bhatti, C. Leighton, H. Das and C.J. Fennie, Chem. Sci. (2012) 3 741-751.
DOI: 10.1039/c2sc00765g
Atomic positions from: ICSD #186748

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 16 K
Experiment Temperature: 4 K

Lattice parameters of the magnetic unit cell:
6.96630 7.43900 10.12160 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma (#62.441) (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: mmm.1 (8.1.24)
    [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\|
Fe1	Fe	0.80140	0.25000	0.73020	4	0,m_y,0	0.0	3.99(5)	0.0	3.99
Fe2	Fe	0.00000	0.00000	0.00000	4	m_x,m_y,m_z	-4.29(5)	0.0	0.0	4.29

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.80140	0.25000	0.73020	0,m_y,0	3.99000
2	0.30140	0.25000	0.76980	0,-m_y,0	-3.99000
3	0.19860	0.75000	0.26980	0,m_y,0	3.99000
4	0.69860	0.75000	0.23020	0,-m_y,0	-3.99000

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-4.29000
2	0.50000	0.50000	0.50000	m_x,-m_y,-m_z	-4.29000
3	0.00000	0.50000	0.00000	-m_x,m_y,-m_z	4.29000
4	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	4.29000

[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	4

Comments:

Comments (symmetry):

k-maximal magnetic symmetry (8 possible)
1-dim irrep active

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

RbFe2F6 (#0.192)

RbFe₂F₆ (#0.192)