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+1/2,-y+1/2,-z+1/2,+1	{ 2₁₀₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
5	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
6	-x+1/2,-y,z+1/2,-1	{ 2'₀₀₁ \| 1/2 0 1/2 }
7	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }
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	2₁₀₀
3	-x,-y,-z,+1	-1
4	-x,y,z,+1	m₁₀₀
5	-x,y,-z,-1	2'₀₁₀
6	-x,-y,z,-1	2'₀₀₁
7	x,-y,z,-1	m'₀₁₀
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Occupancy	Multiplicity
Sr1	Sr	0.9695	0.25000	0.0044	0.45	4
O1	O	0.0116(6)	0.25000	0.5654(7)	1.	4
O2	O	0.7190(4)	0.4650(4)	0.2795(3)	1.	8

Atom	x	y	z	Symmetry constraints on M
1	0.96950	0.25000	0.00440	m_x,0,m_z
2	0.46950	0.25000	0.49560	m_x,0,-m_z
3	0.03050	0.75000	0.99560	m_x,0,m_z
4	0.53050	0.75000	0.50440	m_x,0,-m_z

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.35000	0.71000	-0.50000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	1.35000	-0.71000	0.50000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.35000	-0.71000	-0.50000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	1.35000	0.71000	0.50000

Atom	x	y	z
1	0.96950	0.25000	0.00440
2	0.46950	0.25000	0.49560
3	0.03050	0.75000	0.99560
4	0.53050	0.75000	0.50440

Atom	x	y	z
1	0.01160	0.25000	0.56540
2	0.51160	0.25000	0.93460
3	0.98840	0.75000	0.43460
4	0.48840	0.75000	0.06540

Atom	x	y	z
1	0.71900	0.46500	0.27950
2	0.21900	0.03500	0.22050
3	0.28100	0.53500	0.72050
4	0.78100	0.96500	0.77950
5	0.28100	0.96500	0.72050
6	0.78100	0.53500	0.77950
7	0.71900	0.03500	0.27950
8	0.21900	0.46500	0.22050

Reference: H. Agarwal, J.A. Alonso, A. Munoz, R.J. Choudhary, O.N. Srivastava, M.A. Shaz, Journal of Alloys and Compounds (2020) 845 156355
DOI: 10.1016/j.jallcom.2020.156355
Atomic positions from: same reference

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

Transition Temperature: 65 K
Experiment Temperature: 25 K

Lattice parameters of the magnetic unit cell:
5.409(1) 7.610(5) 5.382(2) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnm'a' (#62.447) (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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Tb1	Tb	0.9695(8)	0.25000	0.0044(7)	0.55	4	m_x,0,m_z	0.0	0.0	0.0	0.00
Mn1	Mn	0.00000	0.00000	0.50000	1.	4	m_x,m_y,m_z	1.35(2)	0.71(7)	-0.50(1)	1.61

Atom	x	y	z	Symmetry constraints on M
1	0.96950	0.25000	0.00440	m_x,0,m_z
2	0.46950	0.25000	0.49560	m_x,0,-m_z
3	0.03050	0.75000	0.99560	m_x,0,m_z
4	0.53050	0.75000	0.50440	m_x,0,-m_z

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.50000	m_x,m_y,m_z	1.35000	0.71000	-0.50000
2	0.50000	0.50000	0.00000	m_x,-m_y,-m_z	1.35000	-0.71000	0.50000
3	0.00000	0.50000	0.50000	m_x,-m_y,m_z	1.35000	-0.71000	-0.50000
4	0.50000	0.00000	0.00000	m_x,m_y,-m_z	1.35000	0.71000	0.50000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM3+	1	1	primary	5

Comments:

NPD
Mn moments are order below 65K, while Tb moments only order below 8K
The magnetic structures at 50K and 1.5K are also reported in the same reference
Some orientations of the moments in the figures of the reference are inconsistent with the moment values given in table and text of the same reference. Table and text have been assumed correct.

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary

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

Tb0.55Sr0.45MnO3 (#0.535)

Tb_0.55Sr_0.45MnO₃ (#0.535)