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
O1	O	0.0771	0.4774	0.2500	4
O2	O	-0.29740	0.29780	0.04300	8

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.06720	0.06160	0.25000	0,0,m_z	1.30000
2	0.93280	0.93840	0.75000	0,0,m_z	1.30000
3	0.43280	0.56160	0.25000	0,0,m_z	1.30000
4	0.56720	0.43840	0.75000	0,0,m_z	1.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.65000	0.80000	0.40000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.65000	-0.80000	0.40000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.65000	-0.80000	0.40000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.65000	0.80000	0.40000

Atom	x	y	z
1	0.07710	0.47740	0.25000
2	0.92290	0.52260	0.75000
3	0.42290	0.97740	0.25000
4	0.57710	0.02260	0.75000

Atom	x	y	z
1	0.70260	0.29780	0.04300
2	0.29740	0.70220	0.54300
3	0.29740	0.70220	0.95700
4	0.70260	0.29780	0.45700
5	0.79740	0.79780	0.45700
6	0.20260	0.20220	0.95700
7	0.20260	0.20220	0.54300
8	0.79740	0.79780	0.04300

Reference: M. Tripathi, R.J. Choudhary, D.M. Phase, T. Chatterji and H.E. Fischer, Physical Review B (2017) 96 174421.
DOI: 10.1103/physrevb.96.174421
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: 191 K
Experiment Temperature: 100 K

Lattice parameters of the magnetic unit cell:
5.39010 5.54240 7.69850 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\|
Sm1	Sm	0.0672	0.0616	0.2500	4	0,0,m_z	0.0	0.0	1.3	1.30
Cr1	Cr	0.50000	0.00000	0.00000	4	m_x,m_y,m_z	2.65	0.8	0.4	2.80

Atom	x	y	z	Symmetry constraints on M	M_z
1	0.06720	0.06160	0.25000	0,0,m_z	1.30000
2	0.93280	0.93840	0.75000	0,0,m_z	1.30000
3	0.43280	0.56160	0.25000	0,0,m_z	1.30000
4	0.56720	0.43840	0.75000	0,0,m_z	1.30000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.65000	0.80000	0.40000
2	0.50000	0.00000	0.50000	-m_x,-m_y,m_z	-2.65000	-0.80000	0.40000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.65000	-0.80000	0.40000
4	0.00000	0.50000	0.00000	-m_x,m_y,m_z	-2.65000	0.80000	0.40000

[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
Below 10K another magnetic phase is reported. Between 40K and 10K this alternative magnetic phase and the present one coexist.
Moment components and moment magnitudes only approximated (estimated from the figures of the article).
The sign of the x component of O2 has been corrected.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
Non-polar structure
FM along c in the Pbnm setting used.

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

SmCrO3 (#0.479)

SmCrO₃ (#0.479)