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	0.47270	0.25000	0.08610	4
O2	O	0.31370	0.04520	0.70990	8

Atom	x	y	z	Symmetry constraints on M
1	0.06080	0.25000	0.98740	0,m_y,0
2	0.93920	0.75000	0.01260	0,m_y,0
3	0.56080	0.25000	0.51260	0,m_y,0
4	0.43920	0.75000	0.48740	0,m_y,0

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	2.36000	1.20000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.36000	1.20000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.36000	1.20000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.36000	1.20000

Atom	x	y	z
1	0.47270	0.25000	0.08610
2	0.52730	0.75000	0.91390
3	0.97270	0.25000	0.41390
4	0.02730	0.75000	0.58610

Atom	x	y	z
1	0.31370	0.04520	0.70990
2	0.68630	0.54520	0.29010
3	0.68630	0.95480	0.29010
4	0.31370	0.45480	0.70990
5	0.81370	0.45480	0.79010
6	0.18630	0.95480	0.20990
7	0.18630	0.54520	0.20990
8	0.81370	0.04520	0.79010

Reference: A. Kumar, S.M. Yusuf and C. Ritter, Physical Review B (2017) 96 014427.
DOI: 10.1103/physrevb.96.014427
Atomic positions from: ICSD #163728

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

Transition Temperature: 73 K
Experiment Temperature: 20 K

Lattice parameters of the magnetic unit cell:
5.71270 7.58010 5.41690 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	0.06080	0.25000	0.98740	4	0,m_y,0	0.0	0.0	0.0	0.00
Mn1	Mn	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	2.36(2)	1.2(1)	0.0	2.65

Atom	x	y	z	Symmetry constraints on M
1	0.06080	0.25000	0.98740	0,m_y,0
2	0.93920	0.75000	0.01260	0,m_y,0
3	0.56080	0.25000	0.51260	0,m_y,0
4	0.43920	0.75000	0.48740	0,m_y,0

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	2.36000	1.20000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.36000	1.20000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.36000	1.20000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.36000	1.20000

[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
Position structure from a determination at 10K by a different study, retrieved from icsd.
The reference reports that the absolute sign of the FM component along b of the Mn moment cannot be determined, and a positive value is chosen. See (#0.288) for another model where the sign of this component is negative, and no ambiguity about its sign is mentioned.
Below 15K Nd moments also become ordered within the same MSG (see #0.371 and #0.289), and the y component of the Mn has instead a negative value, implying a reorientatio of the Mn moments.
See (#0.288 and #0.289) for alternative models of the two phases, which would imply no Mn spin reorientation, in contrast with this model.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
FM along b

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

NdMnO3 (#0.370)

NdMnO₃ (#0.370)