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+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x+1/2,y,-z+1/2,+1	{ m₀₀₁ \| 1/2 0 1/2 }
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,-y,-z,-1	{ -1' \| 0 }
8	x,-y+1/2,z,-1	{ m'₀₁₀ \| 0 1/2 0 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,y,z,+1	m₁₀₀
4	x,y,-z,+1	m₀₀₁
5	x,-y,-z,-1	2'₁₀₀
6	-x,-y,z,-1	2'₀₀₁
7	-x,-y,-z,-1	-1'
8	x,-y,z,-1	m'₀₁₀

Label	Atom type	x	y	z	Multiplicity
Ag1	Ag	0.03769(8)	0.57701(8)	0.2783(1)	8
O1	O	0.00050(2)	0.25000	0.4170(2)	4
O2	O	0.6506(2)	0.25000	0.5423(2)	4
O3	O	0.7978(2)	0.08094	0.1103(2)	8

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.75030	0.75000	0.74940	m_x,0,m_z	0.76000	1.45000
2	0.24970	0.25000	0.25060	-m_x,0,-m_z	-0.76000	-1.45000
3	0.74970	0.25000	0.24940	m_x,0,-m_z	0.76000	-1.45000
4	0.25030	0.75000	0.75060	-m_x,0,m_z	-0.76000	1.45000

Atom	x	y	z
1	0.03769	0.57701	0.27830
2	0.96231	0.07701	0.72170
3	0.46231	0.07701	0.77830
4	0.53769	0.57701	0.22170
5	0.53769	0.92299	0.22170
6	0.46231	0.42299	0.77830
7	0.96231	0.42299	0.72170
8	0.03769	0.92299	0.27830

Atom	x	y	z
1	0.00050	0.25000	0.41700
2	0.99950	0.75000	0.58300
3	0.49950	0.75000	0.91700
4	0.50050	0.25000	0.08300

Atom	x	y	z
1	0.65060	0.25000	0.54230
2	0.34940	0.75000	0.45770
3	0.84940	0.75000	0.04230
4	0.15060	0.25000	0.95770

Atom	x	y	z
1	0.79780	0.08094	0.11030
2	0.20220	0.58094	0.88970
3	0.70220	0.58094	0.61030
4	0.29780	0.08094	0.38970
5	0.29780	0.41906	0.38970
6	0.70220	0.91906	0.61030
7	0.20220	0.91906	0.88970
8	0.79780	0.41906	0.11030

Reference: B. E. Prasad, S. Sadhukhan, T. C. Hansen, C. Felser, S. Kanungo, M. Jansen, PHYSICAL REVIEW MATERIALS (2020) 4 024418
DOI: 10.1103/PhysRevMaterials.4.024418
Atomic positions from: same reference

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

Transition Temperature: 75 K
Experiment Temperature: 1.8 K

Lattice parameters of the magnetic unit cell:
7.0855(2) 9.2987(3) 5.5150(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 (#62.444) (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'mm (8.3.26)
    [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\|
Ru1	Ru	0.7503(1)	0.75000	0.7494(2)	4	m_x,0,m_z	0.76(1)	0.0	1.45(2)	1.64

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.75030	0.75000	0.74940	m_x,0,m_z	0.76000	1.45000
2	0.24970	0.25000	0.25060	-m_x,0,-m_z	-0.76000	-1.45000
3	0.74970	0.25000	0.24940	m_x,0,-m_z	0.76000	-1.45000
4	0.25030	0.75000	0.75060	-m_x,0,m_z	-0.76000	1.45000

[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	2

Comments:

NPD
The relative sign of the mx and my components could not be determined from the refinement. The one used here is the one that in the paper is considered more likely by analogy with Na2RuO4.
If insulator, linear magnetoelectricity is symmetry allowed.
The MSG assigned in the paper is not 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

Ag2RuO4 (#0.918)

Ag₂RuO₄ (#0.918)