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	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 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

Label	Atom type	x	y	z	Multiplicity
O1	O	0.09640	0.02480	0.26600	4
O2	O	0.19700	0.30300	0.93860	4
O3	O	0.18900	0.28100	0.52740	4

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	0.56000	1.54000	0.00000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-0.56000	1.54000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-0.20000	-0.34000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.20000	-0.34000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.01200	0.56150	0.75100	m_x,m_y,m_z	1.01000	1.22000
2	0.48800	0.06150	0.74900	-m_x,m_y,-m_z	-1.01000	1.22000
3	0.98800	0.43850	0.24900	m_x,m_y,m_z	1.01000	1.22000
4	0.51200	0.93850	0.25100	-m_x,m_y,-m_z	-1.01000	1.22000

Atom	x	y	z
1	0.09640	0.02480	0.26600
2	0.40360	0.52480	0.23400
3	0.90360	0.97520	0.73400
4	0.59640	0.47520	0.76600

Atom	x	y	z
1	0.19700	0.30300	0.93860
2	0.30300	0.80300	0.56140
3	0.80300	0.69700	0.06140
4	0.69700	0.19700	0.43860

Atom	x	y	z
1	0.18900	0.28100	0.52740
2	0.31100	0.78100	0.97260
3	0.81100	0.71900	0.47260
4	0.68900	0.21900	0.02740

Reference: T. Ferreira, S. Calder, D. S. Parker, M. H. Upton, A. S. Sefat, H.-C. zur Loye, PHYSICAL REVIEW MATERIALS (2021) 5 064408
DOI: 10.1103/PhysRevMaterials.5.064408
Atomic positions from: same reference

Parent space group (paramagnetic phase): 'P (#14) (non-standard)
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 5 K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
5.46990 5.66510 7.78430 90.00 90.05 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,-a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1 (5.1.12)
    [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\|
Ni1	Ni	0.00000	0.00000	0.50000	2	m_x,m_y,m_z	0.56	1.54	1.64
Ir1	Ir	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	-0.2	-0.34	0.39
Pr1	Pr	0.01200	0.56150	0.75100	4	m_x,m_y,m_z	1.01	1.22	1.58

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	0.56000	1.54000	0.00000
2	0.50000	0.50000	0.00000	-m_x,m_y,-m_z	-0.56000	1.54000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	-0.20000	-0.34000	0.00000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	0.20000	-0.34000	0.00000

Atom	x	y	z	Symmetry constraints on M	M_x	M_y
1	0.01200	0.56150	0.75100	m_x,m_y,m_z	1.01000	1.22000
2	0.48800	0.06150	0.74900	-m_x,m_y,-m_z	-1.01000	1.22000
3	0.98800	0.43850	0.24900	m_x,m_y,m_z	1.01000	1.22000
4	0.51200	0.93850	0.25100	-m_x,m_y,-m_z	-1.01000	1.22000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	9

Comments:

NPD
Non-standard parent setting P2_1/n
FM along b
The orientation of the Ir moments in the mcif file provided as supplemental material is inconsistent with the figure in the article. The orientation in the figure has been assumed correct.

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

Pr2NiIrO6 (#0.869)

Pr₂NiIrO₆ (#0.869)