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,x,z+1/2,+1	{ 6⁺₀₀₁ \| 0 0 1/2 }
3	-y,x-y,z,+1	{ 3⁺₀₀₁ \| 0 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
5	-x+y,-x,z,+1	{ 3^-₀₀₁ \| 0 }
6	y,-x+y,z+1/2,+1	{ 6^-₀₀₁ \| 0 0 1/2 }
7	-x+y,y,z+1/2,-1	{ m'₁₀₀ \| 0 0 1/2 }
8	-y,-x,z+1/2,-1	{ m'₁₁₀ \| 0 0 1/2 }
9	x,x-y,z+1/2,-1	{ m'₀₁₀ \| 0 0 1/2 }
10	-x,-x+y,z,-1	{ m'₂₁₀ \| 0 }
11	x-y,-y,z,-1	{ m'₁₂₀ \| 0 }
12	y,x,z,-1	{ m'_1-10 \| 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	x-y,x,z,+1	6⁺₀₀₁
3	-y,x-y,z,+1	3⁺₀₀₁
4	-x,-y,z,+1	2₀₀₁
5	-x+y,-x,z,+1	3^-₀₀₁
6	y,-x+y,z,+1	6^-₀₀₁
7	-x+y,y,z,-1	m'₁₀₀
8	-y,-x,z,-1	m'₁₁₀
9	x,x-y,z,-1	m'₀₁₀
10	-x,-x+y,z,-1	m'₂₁₀
11	x-y,-y,z,-1	m'₁₂₀
12	y,x,z,-1	m'_1-10

Label	Atom type	x	y	z	Multiplicity
Lu1	Lu	0.00000	0.00000	0.27207	2
Lu2	Lu	0.33330	0.66670	0.23320	4
O1	O	0.30300	0.00000	0.15420	6
O2	O	0.64900	0.00000	0.33200	6
O3	O	0.00000	0.00000	0.47200	2
O4	O	0.33330	0.66670	0.01700	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33300	0.00000	0.00000	m_x,0,m_z	2.90000	0.00000
2	0.33300	0.33300	0.50000	m_x,m_x,m_z	2.90000	2.90000
3	0.00000	0.33300	0.00000	0,m_x,m_z	0.00000	2.90000
4	0.66700	0.00000	0.50000	-m_x,0,m_z	-2.90000	0.00000
5	0.66700	0.66700	0.00000	-m_x,-m_x,m_z	-2.90000	-2.90000
6	0.00000	0.66700	0.50000	0,-m_x,m_z	0.00000	-2.90000

Atom	x	y	z
1	0.00000	0.00000	0.27207
2	0.00000	0.00000	0.77207

Atom	x	y	z
1	0.33330	0.66670	0.23320
2	0.66660	0.33330	0.73320
3	0.33340	0.66670	0.73320
4	0.66670	0.33340	0.23320

Atom	x	y	z
1	0.30300	0.00000	0.15420
2	0.30300	0.30300	0.65420
3	0.00000	0.30300	0.15420
4	0.69700	0.00000	0.65420
5	0.69700	0.69700	0.15420
6	0.00000	0.69700	0.65420

Atom	x	y	z
1	0.64900	0.00000	0.33200
2	0.64900	0.64900	0.83200
3	0.00000	0.64900	0.33200
4	0.35100	0.00000	0.83200
5	0.35100	0.35100	0.33200
6	0.00000	0.35100	0.83200

Atom	x	y	z
1	0.00000	0.00000	0.47200
2	0.00000	0.00000	0.97200

Atom	x	y	z
1	0.33330	0.66670	0.01700
2	0.66660	0.33330	0.51700
3	0.33340	0.66670	0.51700
4	0.66670	0.33340	0.01700

Reference: S.M. Disseler, J.A. Borchers, C.M. Brooks, J.A. Mundy, J.A. Moyer, D.A. Hillsberry, E.L. Thies, D.A. Tenne, J. Heron, M.E. Holtz, J.D. Clarkson, G.M. Stiehl, P. Schiffer, D.A. Muller, D.G. Schlom and W.D. Ratcliff, Physical Review Letters (2015) 114.
DOI: 10.1103/physrevlett.114.217602
Atomic positions from: ICSD #183152

Parent space group (paramagnetic phase): P6₃cm (#185)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 155 K

Lattice parameters of the magnetic unit cell:
5.96520 5.96520 11.70220 90.00 90.00 120.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P6₃c'm' (#185.201) (standard setting)
    [View symmetry operations]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 6m'm' (25.4.94)
    [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	0.33300	0.00000	0.00000	6	m_x,0,m_z	2.9(5)	0.0	0.0	2.90

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.33300	0.00000	0.00000	m_x,0,m_z	2.90000	0.00000
2	0.33300	0.33300	0.50000	m_x,m_x,m_z	2.90000	2.90000
3	0.00000	0.33300	0.00000	0,m_x,m_z	0.00000	2.90000
4	0.66700	0.00000	0.50000	-m_x,0,m_z	-2.90000	0.00000
5	0.66700	0.66700	0.00000	-m_x,-m_x,m_z	-2.90000	-2.90000
6	0.00000	0.66700	0.50000	0,-m_x,m_z	0.00000	-2.90000

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

Active Irreps:

Irrep decomposition via

Comments:

Thin film
Multiferroic type I
weak FM along c
Other models and transition temperatures have been reported (Phys. Rev. Lett. 110, 237601 (2013))

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active: equivalence of MSG and irrep assignment
Paraelectric parent symmetry P6_3/mmc. The symmetry of AFM mx without structural distortion is P6_3/m'c'm'. The weak FM is a secondary mode with respect to the paraelectric parent symmetry.

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

LuFeO3 (#0.117)

LuFeO₃ (#0.117)