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	M_y
1	0.06080	0.25000	0.98740	0,m_y,0	-1.06000
2	0.93920	0.75000	0.01260	0,m_y,0	-1.06000
3	0.56080	0.25000	0.51260	0,m_y,0	-1.06000
4	0.43920	0.75000	0.48740	0,m_y,0	-1.06000

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	2.44000	-1.66000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.44000	-1.66000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.44000	-1.66000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.44000	-1.66000

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: 15 K
Experiment Temperature: 1.5 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	-1.06(6)	0.0	1.06
Mn1	Mn	0.00000	0.00000	0.50000	4	m_x,m_y,m_z	2.44(1)	-1.66(6)	0.0	2.95

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.06080	0.25000	0.98740	0,m_y,0	-1.06000
2	0.93920	0.75000	0.01260	0,m_y,0	-1.06000
3	0.56080	0.25000	0.51260	0,m_y,0	-1.06000
4	0.43920	0.75000	0.48740	0,m_y,0	-1.06000

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	2.44000	-1.66000
2	0.00000	0.50000	0.50000	-m_x,m_y,-m_z	-2.44000	-1.66000
3	0.50000	0.50000	0.00000	-m_x,m_y,m_z	-2.44000	-1.66000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	2.44000	-1.66000

[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 is not reported. Here position structure from a determination at 10K by a different study, retrieved from icsd.
Between 15K and 73K only Nd moments are ordered within the same MSG (see #0.370), but the y component of the Mn moment is reported a positive value, in contrast with the negative value here, implying a reorientation of the Mn moments.
See (#0.288 and #0.289) for alternative models of the two phases, which, in contrast, would imply no Mn spin reorientation.

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 (#0.371)

NdMnO₃ (#0.371)