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+3/4,+1	{ 2₁₀₀ \| 1/2 1/2 3/4 }
3	-x+1/2,y+1/2,-z+1/4,+1	{ 2₀₁₀ \| 1/2 1/2 1/4 }
4	-x,-y,z+1/2,+1	{ 2₀₀₁ \| 0 0 1/2 }
5	-y+1/2,x+1/2,z+1/4,-1	{ 4'⁺₀₀₁ \| 1/2 1/2 1/4 }
6	y+1/2,-x+1/2,z+3/4,-1	{ 4'^-₀₀₁ \| 1/2 1/2 3/4 }
7	y,x,-z,-1	{ 2'₁₁₀ \| 0 }
8	-y,-x,-z+1/2,-1	{ 2'_1-10 \| 0 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	2₀₁₀
4	-x,-y,z,+1	2₀₀₁
5	-y,x,z,-1	4'⁺₀₀₁
6	y,-x,z,-1	4'^-₀₀₁
7	y,x,-z,-1	2'₁₁₀
8	-y,-x,-z,-1	2'_1-10

Label	Atom type	x	y	z	Multiplicity
Ge1	Ge	0.9008(6)	0.1508(6)	0.6181(3)	8
O1	O	0.8028(8)	0.1972(8)	0.75000	4
O2	O	0.0744(8)	−0.0318(7)	0.6247(5)	1
O3	O	0.0663(8)	0.337(1)	0.5719(5)	8
O4	O	0.6839(8)	0.1458(9)	0.5456(4)	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87430	0.35450	0.13600	m_x,m_y,m_z	2.66000	3.03000	-6.98000
2	0.37430	0.14550	0.61400	m_x,-m_y,-m_z	2.66000	-3.03000	6.98000
3	0.62570	0.85450	0.11400	-m_x,m_y,-m_z	-2.66000	3.03000	6.98000
4	0.12570	0.64550	0.63600	-m_x,-m_y,m_z	-2.66000	-3.03000	-6.98000
5	0.14550	0.37430	0.38600	m_y,-m_x,-m_z	3.03000	-2.66000	6.98000
6	0.85450	0.62570	0.88600	-m_y,m_x,-m_z	-3.03000	2.66000	6.98000
7	0.35450	0.87430	0.86400	-m_y,-m_x,m_z	-3.03000	-2.66000	-6.98000
8	0.64550	0.12570	0.36400	m_y,m_x,m_z	3.03000	2.66000	-6.98000

Atom	x	y	z
1	0.90080	0.15080	0.61810
2	0.40080	0.34920	0.13190
3	0.59920	0.65080	0.63190
4	0.09920	0.84920	0.11810
5	0.34920	0.40080	0.86810
6	0.65080	0.59920	0.36810
7	0.15080	0.90080	0.38190
8	0.84920	0.09920	0.88190

Atom	x	y	z
1	0.80280	0.19720	0.75000
2	0.30280	0.30280	0.00000
3	0.69720	0.69720	0.50000
4	0.19720	0.80280	0.25000

Atom	x	y	z
1

Atom	x	y	z
1	0.06630	0.33700	0.57190
2	0.56630	0.16300	0.17810
3	0.43370	0.83700	0.67810
4	0.93370	0.66300	0.07190
5	0.16300	0.56630	0.82190
6	0.83700	0.43370	0.32190
7	0.33700	0.06630	0.42810
8	0.66300	0.93370	0.92810

Atom	x	y	z
1	0.68390	0.14580	0.54560
2	0.18390	0.35420	0.20440
3	0.81610	0.64580	0.70440
4	0.31610	0.85420	0.04560
5	0.35420	0.18390	0.79560
6	0.64580	0.81610	0.29560
7	0.14580	0.68390	0.45440
8	0.85420	0.31610	0.95440

Reference: K. M. Taddei, L. Sanjeewa, J. W. Kolis, A. S. Sefat, C. de la Cruz, D. M. Pajerowski1, PHYSICAL REVIEW MATERIALS (2019) 3 014405
DOI: 10.1103/PhysRevMaterials.3.014405
Atomic positions from: same reference

Parent space group (paramagnetic phase): P4₁2₁2 (#92)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 1.15 K
Experiment Temperature: 0.5 K

Lattice parameters of the magnetic unit cell:
6.7826(1) 6.7826 12.3317(3) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P4₁'2₁2' (#92.113) (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: 4'22' (12.3.42)
    [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\|
Er1	Er	0.8743(4)	0.3545(4)	0.1360(2)	8	m_x,m_y,m_z	2.66(4)	3.03(3)	-6.98(4)	8.06

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.87430	0.35450	0.13600	m_x,m_y,m_z	2.66000	3.03000	-6.98000
2	0.37430	0.14550	0.61400	m_x,-m_y,-m_z	2.66000	-3.03000	6.98000
3	0.62570	0.85450	0.11400	-m_x,m_y,-m_z	-2.66000	3.03000	6.98000
4	0.12570	0.64550	0.63600	-m_x,-m_y,m_z	-2.66000	-3.03000	-6.98000
5	0.14550	0.37430	0.38600	m_y,-m_x,-m_z	3.03000	-2.66000	6.98000
6	0.85450	0.62570	0.88600	-m_y,m_x,-m_z	-3.03000	2.66000	6.98000
7	0.35450	0.87430	0.86400	-m_y,-m_x,m_z	-3.03000	-2.66000	-6.98000
8	0.64550	0.12570	0.36400	m_y,m_x,m_z	3.03000	2.66000	-6.98000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2	1	1	primary	3

Comments:

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (6 possible)
1-dim irrep as primary

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

Er2Ge2O7 (#0.419)

Er₂Ge₂O₇ (#0.419)