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,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,y,-z+1/2,+1	{ m₀₀₁ \| 0 0 1/2 }
5	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
6	x+1/2,-y+1/2,-z,-1	{ 2'₁₀₀ \| 1/2 1/2 0 }
7	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }
8	-x+1/2,y+1/2,z,-1	{ m'₁₀₀ \| 1/2 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,-y,-z,+1	-1
4	x,y,-z,+1	m₀₀₁
5	-x,y,-z,-1	2'₀₁₀
6	x,-y,-z,-1	2'₁₀₀
7	x,-y,z,-1	m'₀₁₀
8	-x,y,z,-1	m'₁₀₀

Label	Atom type	x	y	z	Multiplicity
La1	La	0.9916(11)	0.0194(13)	0.25000	4
O1	O	0.0660(14)	0.4953(20)	0.25000	4
O2	O	0.2306(11)	0.2258(11)	0.5347(6)	8

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.98000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.98000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.98000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-0.98000

Atom	x	y	z
1	0.99160	0.01940	0.25000
2	0.00840	0.98060	0.75000
3	0.50840	0.51940	0.25000
4	0.49160	0.48060	0.75000

Atom	x	y	z
1	0.06600	0.49530	0.25000
2	0.93400	0.50470	0.75000
3	0.43400	0.99530	0.25000
4	0.56600	0.00470	0.75000

Atom	x	y	z
1	0.23060	0.22580	0.53470
2	0.76940	0.77420	0.03470
3	0.76940	0.77420	0.46530
4	0.23060	0.22580	0.96530
5	0.26940	0.72580	0.96530
6	0.73060	0.27420	0.46530
7	0.73060	0.27420	0.03470
8	0.26940	0.72580	0.53470

Reference: J.-S. Zhou, J.A. Alonso, A. Muonz, M.T. Fernandez-Diaz and J.B. Goodenough, Physical Review Letters (2011) 106 057201.
DOI: 10.1103/physrevlett.106.057201
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62) (non-standard)
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 310 K
Experiment Temperature: 295 K

Lattice parameters of the magnetic unit cell:
5.4962(3) 5.4962 7.7202(4) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pn'ma' (#62.448) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (b,c,a;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'm'm (8.4.27)
    [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\|
Cr1	Cr	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	0.98(9)	0.0	0.0	0.98

Atom	x	y	z	Symmetry constraints on M	M_x
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	0.98000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-0.98000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	0.98000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-0.98000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM4+	1	1	primary	3

Comments:

NPD
Structure determined at 2.18 GPa (at this pressure TN about 310K)
The original reference also reports the structure in the same phase at 4.0 GPa
Parent structure in non-standard setting Pbnm

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary
Irrep labels correspond to the standard setting Pnma of the parent space group
Gx ordering (Gz in the standard Pnma setting).
This model differs from the structure reported at ambient pressure and 5K (see #0.323), where the ordering is Gx type in the standard Pnam setting (MSG Pnma)
The present structure is expected to have weak FM along z (Pbnm setting), while the model in #0.323 is incompatible with any FM

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

LaCrO3 (#0.417)

LaCrO₃ (#0.417)