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MgIr(RuO4)2

Alexandria ALEX

Alex-ID: agm067378686 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
MgIr(RuO4)2
Alex-ID
agm067378686
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
131.53
ų
Cell a
4.6104
Å
Cell b
4.6104
Å
Cell c
6.1892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIr(RuO4)2
Mg
1.00 · 8.3%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.6492
eV/atom
Corrected total energy
-88.4632
eV
Raw total energy
-82.8449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0119
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

MgRu3O8 MgIr2RuO8

Computed at

2025-02-02 21:49:54

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067378686).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm067378686
data_agm067378686
_cell_length_a     4.61036
_cell_length_b     4.61036
_cell_length_c     6.18921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.01668
_cell_volume       131.53384
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.75208 1.00000
  Ru2 Ru 0.00000 0.00000 0.24792 1.00000
  O1 O 0.70070 0.70070 0.24097 1.00000
  O2 O 0.79990 0.20010 0.00000 1.00000
  O3 O 0.29930 0.29930 0.24097 1.00000
  O4 O 0.29930 0.29930 0.75903 1.00000
  O5 O 0.20010 0.79990 0.00000 1.00000
  O6 O 0.70070 0.70070 0.75903 1.00000
  O7 O 0.81952 0.18048 0.50000 1.00000
  O8 O 0.18048 0.81952 0.50000 1.00000
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