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HEAS Data Platform · Materials Science Database

Ir7Os

Alexandria ALEX

Alex-ID: agm003264685 · Space group: Fm-3m (#225)

Basic Information

Formula
Ir7Os
Alex-ID
agm003264685
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
115.86
ų
Cell a
5.4721
Å
Cell b
5.4721
Å
Cell c
5.4721
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir7Os
Ir
7.00 · 87.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
0.0110
eV/atom
Corrected total energy
-73.1684
eV
Raw total energy
-73.1684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7433
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Ir8Os IrOs5

Computed at

2021-12-03 09:23:41.851771

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: agm003264685).

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 agm003264685
data_agm003264685
_cell_length_a     5.47208
_cell_length_b     5.47208
_cell_length_c     5.47208
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       115.86252
_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 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000
  Ir5 Ir 0.50000 0.00000 0.00000 1.00000
  Ir6 Ir 0.00000 0.00000 0.50000 1.00000
  Ir7 Ir 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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