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+1/2,-z+1/2,+1	{ 2₀₁₀ \| 0 1/2 1/2 }
3	-x+1/2,y,z+1/2,+1	{ m₁₀₀ \| 1/2 0 1/2 }
4	x+1/2,y+1/2,-z,+1	{ m₀₀₁ \| 1/2 1/2 0 }
5	x+1/2,-y,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 0 1/2 }
6	-x+1/2,-y+1/2,z,-1	{ 2'₀₀₁ \| 1/2 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 0 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	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Bi1	Bi	0.58138	0.41862	0.25000	8
O1_1	O	0.45052	0.35800	0.90910	8
O1_2	O	0.14200	0.45052	0.90910	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.25000	0.25000	0.92100	m_x,m_y,0	0.85000
2	0.75000	0.75000	0.57900	-m_x,m_y,0	-0.85000
3	0.25000	0.25000	0.42100	m_x,-m_y,0	0.85000
4	0.75000	0.75000	0.07900	-m_x,-m_y,0	-0.85000

Atom	x	y	z
1	0.58138	0.41862	0.25000
2	0.41862	0.91862	0.25000
3	0.91862	0.41862	0.75000
4	0.08138	0.91862	0.75000
5	0.08138	0.58138	0.25000
6	0.91862	0.08138	0.25000
7	0.41862	0.58138	0.75000
8	0.58138	0.08138	0.75000

Atom	x	y	z
1	0.45052	0.35800	0.90910
2	0.54948	0.85800	0.59090
3	0.04948	0.35800	0.40910
4	0.95052	0.85800	0.09090
5	0.95052	0.64200	0.59090
6	0.04948	0.14200	0.90910
7	0.54948	0.64200	0.09090
8	0.45052	0.14200	0.40910

Atom	x	y	z
1	0.14200	0.45052	0.90910
2	0.85800	0.95052	0.59090
3	0.35800	0.45052	0.40910
4	0.64200	0.95052	0.09090
5	0.64200	0.54948	0.59090
6	0.35800	0.04948	0.90910
7	0.85800	0.54948	0.09090
8	0.14200	0.04948	0.40910

Reference: K. Yamada, K. Takada, S. Hosoya, Y. Watanabe, Y. Endoh, N. Tomonaga, T. Suzuki, T. Ishigaki, T. Kamiyama, H. Asano, F. Izumi, J. Phys. Soc. Jpn (1991) 60 2406 - 2414
DOI: 10.1143/JPSJ.60.2406
Atomic positions from: ICSD #71313

Parent space group (paramagnetic phase): P4/ncc (#130)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 42 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
8.50190 8.50190 5.81960 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pc'cn (#56.367) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,-a,c;1/2,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Cu1	Cu	0.25000	0.25000	0.92100	4	m_x,m_y,0	0.85(5)	0.0	0.0	0.85

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.25000	0.25000	0.92100	m_x,m_y,0	0.85000
2	0.75000	0.75000	0.57900	-m_x,m_y,0	-0.85000
3	0.25000	0.25000	0.42100	m_x,-m_y,0	0.85000
4	0.75000	0.75000	0.07900	-m_x,-m_y,0	-0.85000

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

Active Irreps:

label	dim. full irrep	dim. small irrep	direction	action	number of modes
mGM5-	2	2	special	primary	2

Comments:

NPD and NSD
Position structure from a determination at room temperature
See #0.348 and #0.694 for a rather different model of this structure with the spins along c.
See Zhao et al., Phys. Rev. 96, 054424 (2017) for polarized neutron scattering measurements supporting this model.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction as primary
Linear ME is symmetry allowed

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https://www.cryst.ehu.es

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

Bi2CuO4 (#0.695)

Bi₂CuO₄ (#0.695)