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Ir7Os4Ru

Alexandria ALEX

Alex-ID: agm003665014 · Space group: C2/m (#12)

Basic Information

Formula
Ir7Os4Ru
Alex-ID
agm003665014
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.78
ų
Cell a
4.5630
Å
Cell b
8.2656
Å
Cell c
5.8154
Å
α angle
81.95
°
β angle
66.90
°
γ angle
73.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir7Os4Ru
Ir
7.00 · 58.3%
Os
4.00 · 33.3%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6992
eV/atom
Formation energy
0.6735
eV/atom
Corrected total energy
-108.1397
eV
Raw total energy
-108.1396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7832
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ir4Ru IrOs5 Ir7Ru

Computed at

2022-04-20 13:48:05.079481

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: agm003665014).

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 agm003665014
data_agm003665014
_cell_length_a     4.56298
_cell_length_b     8.26555
_cell_length_c     5.81535
_cell_angle_alpha  81.94700
_cell_angle_beta   66.90094
_cell_angle_gamma  73.97695
_cell_volume       193.78211
_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
  Ir1 Ir 0.78367 0.90466 0.52801 1.00000
  Ir2 Ir 0.21633 0.09534 0.47199 1.00000
  Ir3 Ir 0.07749 0.64838 0.19665 1.00000
  Ir4 Ir 0.92251 0.35162 0.80335 1.00000
  Ir5 Ir 0.35920 0.55650 0.72510 1.00000
  Ir6 Ir 0.50000 0.00000 0.00000 1.00000
  Ir7 Ir 0.64080 0.44350 0.27490 1.00000
  Os1 Os 0.56352 0.23027 0.64269 1.00000
  Os2 Os 0.43648 0.76973 0.35731 1.00000
  Os3 Os 0.71399 0.68377 0.88825 1.00000
  Os4 Os 0.28601 0.31623 0.11175 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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