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	Occupancy	Multiplicity
Y1	Y	0.06735	0.25000	0.98960	0.2	4
La1	La	0.06735	0.25000	0.98960	0.2	4
Pr1	Pr	0.06735	0.25000	0.98960	0.2	4
Tb1	Tb	0.06735	0.25000	0.98960	0.2	4
O1	O	0.47620	0.25000	0.08670	1.	1
O2	O	0.18351	0.54537	0.21109	1.	4

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.06735	0.25000	0.98960	0,m_y,0	1.31000
2	0.93265	0.75000	0.01040	0,m_y,0	1.31000
3	0.56735	0.25000	0.51040	0,m_y,0	1.31000
4	0.43265	0.75000	0.48960	0,m_y,0	1.31000

Atom	x	y	z
1	0.06735	0.25000	0.98960
2	0.93265	0.75000	0.01040
3	0.56735	0.25000	0.51040
4	0.43265	0.75000	0.48960

Atom	x	y	z
1	0.06735	0.25000	0.98960
2	0.93265	0.75000	0.01040
3	0.56735	0.25000	0.51040
4	0.43265	0.75000	0.48960

Atom	x	y	z
1	0.06735	0.25000	0.98960
2	0.93265	0.75000	0.01040
3	0.56735	0.25000	0.51040
4	0.43265	0.75000	0.48960

Atom	x	y	z
1	0.06735	0.25000	0.98960
2	0.93265	0.75000	0.01040
3	0.56735	0.25000	0.51040
4	0.43265	0.75000	0.48960

Atom	x	y	z
1

Atom	x	y	z
1	0.47620	0.25000	0.08670
2	0.52380	0.75000	0.91330
3	0.97620	0.25000	0.41330
4	0.02380	0.75000	0.58670

Reference: Nathan D. Arndt, Brianna L. Musico, Kausturi Parui, Keon Sahebkar, Qiang Zhang, Alessandro R. Mazza, Megan M. Butala, Veerle Keppens, T. Zac Ward, Ryan F. Need, J. Mater. Chem. C (2024) 12 13474 - 13484
DOI: 10.1039/d4tc01411a
Atomic positions from: same reference

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

Transition Temperature: 20 K
Experiment Temperature: 9 K

Lattice parameters of the magnetic unit cell:
5.74018 7.53438 5.39047 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	Occupancy	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Nd1	Nd	0.06735	0.25000	0.98960	0.2	4	0,m_y,0	0.0	1.31	0.0	1.31

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.06735	0.25000	0.98960	0,m_y,0	1.31000
2	0.93265	0.75000	0.01040	0,m_y,0	1.31000
3	0.56735	0.25000	0.51040	0,m_y,0	1.31000
4	0.43265	0.75000	0.48960	0,m_y,0	1.31000

[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	3

Comments:

NPD
Position structure from a determination at room temperature, except the unit cell parameters, from a determination at 9K
The moment value of the A-site in the table of the supplemental material does not agree with the value indicated in the text of the main article. The value in the table has been assumed to be the correct one.

Comments (symmetry):

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

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

Y0.2La0.2Pr0.2Nd0.2Tb0.2MnO3 (#0.1096)

Y_0.2La_0.2Pr_0.2Nd_0.2Tb_0.2MnO₃ (#0.1096)