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	{ 2₀₁₀ \| 0 1/2 0 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	-x+1/2,y+1/2,z+1/2,-1	{ m'₁₀₀ \| 1/2 1/2 1/2 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 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
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,y,z,-1	m'₁₀₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
O1	O	0.48370	0.25000	0.08170	4
O2	O	0.31060	0.04050	0.71080	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.05970	0.25000	0.99090	0,m_y,0	-1.20000
2	0.94030	0.75000	0.00910	0,m_y,0	-1.20000
3	0.55970	0.25000	0.50910	0,m_y,0	-1.20000
4	0.44030	0.75000	0.49090	0,m_y,0	-1.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.80000	-1.60000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.80000	-1.60000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.80000	-1.60000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.80000	-1.60000

Atom	x	y	z
1	0.48370	0.25000	0.08170
2	0.51630	0.75000	0.91830
3	0.98370	0.25000	0.41830
4	0.01630	0.75000	0.58170

Atom	x	y	z
1	0.31060	0.04050	0.71080
2	0.68940	0.54050	0.28920
3	0.68940	0.95950	0.28920
4	0.31060	0.45950	0.71080
5	0.81060	0.45950	0.78920
6	0.18940	0.95950	0.21080
7	0.18940	0.54050	0.21080
8	0.81060	0.04050	0.78920

Reference: A. Munoz, J.A. Alonso, M.J. Martinez-Lope, J.L. Garcia-Munoz and M.T. Fernandez-Diaz, Journal of Physics: Condensed Matter (2000) 12 1361-1376.
DOI: 10.1088/0953-8984/12/7/319
Atomic positions from: same reference

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

Transition Temperature: 13 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.71190 7.58900 5.41190 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) (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: 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\|
Nd1	Nd	0.05970	0.25000	0.99090	4	0,m_y,0	0.0	-1.2(2)	0.0	1.20
Mn1	Mn	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	2.8	-1.6	0.0	3.22

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.05970	0.25000	0.99090	0,m_y,0	-1.20000
2	0.94030	0.75000	0.00910	0,m_y,0	-1.20000
3	0.55970	0.25000	0.50910	0,m_y,0	-1.20000
4	0.44030	0.75000	0.49090	0,m_y,0	-1.20000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	2.80000	-1.60000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.80000	-1.60000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.80000	-1.60000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.80000	-1.60000

[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	4

Comments:

NPD
Positional structure from a room temperature determination
Above 13K Nd becomes disordered and only Mn has non-zero magnetic moment, the MSG remaining the same (see #0.288) up to 78K
The x and y components of the Mn moment are not specified in the original reference. Here it is assumed that the AFM component along a remains the same as in the structure at 21K (see #0.288).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible with non-zero magn. moment at Mn site)
1-dim irrep as primary
FM along b

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

NdMnO3 (#0.289)

NdMnO₃ (#0.289)