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	Occupancy	Multiplicity
O1	O	0.31300	0.32100	0.94000	1.	4
O2	O	0.32700	0.30700	0.57000	1.	4
O3	O	0.87800	0.42700	0.76000	1.	4
Sc1	Sc	0.99100	0.03800	0.74900	0.091	4
Sb1	Sb	0.50000	0.00000	0.50000	1.	2
Sc2	Sc	0.50000	0.00000	0.00000	0.818	2
Mn2	Mn	0.50000	0.00000	0.00000	0.182	2

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.99100	0.03800	0.74900	m_x,m_y,m_z	1.58000	4.26000
2	0.50900	0.53800	0.75100	-m_x,m_y,-m_z	-1.58000	-4.26000
3	0.00900	0.96200	0.25100	m_x,m_y,m_z	1.58000	4.26000
4	0.49100	0.46200	0.24900	-m_x,m_y,-m_z	-1.58000	-4.26000

Atom	x	y	z
1	0.31300	0.32100	0.94000
2	0.18700	0.82100	0.56000
3	0.68700	0.67900	0.06000
4	0.81300	0.17900	0.44000

Atom	x	y	z
1	0.32700	0.30700	0.57000
2	0.17300	0.80700	0.93000
3	0.67300	0.69300	0.43000
4	0.82700	0.19300	0.07000

Atom	x	y	z
1	0.87800	0.42700	0.76000
2	0.62200	0.92700	0.74000
3	0.12200	0.57300	0.24000
4	0.37800	0.07300	0.26000

Atom	x	y	z
1	0.99100	0.03800	0.74900
2	0.50900	0.53800	0.75100
3	0.00900	0.96200	0.25100
4	0.49100	0.46200	0.24900

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	0.00000
2	0.00000	0.50000	0.50000

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

Reference: E. Solana-Madruga, A.J.D. santos-Garcia, A.M. Arevalo-Lopez, D. Ávila-Brande, C. Ritter, J.P. Attfield and R. Saez-Puche, Dalton Transactions (2015) 44 20441-20448.
DOI: 10.1039/c5dt03445k
Atomic positions from: ICSD #196062

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: 22.3 K
Experiment Temperature: 3 K

Lattice parameters of the magnetic unit cell:
5.29090 5.46980 7.73490 90.00 90.17 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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Mn1	Mn	0.99100	0.03800	0.74900	0.909	4	m_x,m_y,m_z	1.58(1)	0.0	4.26(1)	4.54

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.99100	0.03800	0.74900	m_x,m_y,m_z	1.58000	4.26000
2	0.50900	0.53800	0.75100	-m_x,m_y,-m_z	-1.58000	-4.26000
3	0.00900	0.96200	0.25100	m_x,m_y,m_z	1.58000	4.26000
4	0.49100	0.46200	0.24900	-m_x,m_y,-m_z	-1.58000	-4.26000

[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	3

Comments:

NPD
Polymorph
Position structure from a determination at 300K
Non-standard setting P2_1/n of the parent space group

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary

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

Mn2ScSbO6 (#0.360)

Mn₂ScSbO₆ (#0.360)