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HIrOs

Alexandria ALEX

Alex-ID: agm003076830 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HIrOs
Alex-ID
agm003076830
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
65.57
ų
Cell a
2.7467
Å
Cell b
5.0998
Å
Cell c
5.2084
Å
α angle
72.17
°
β angle
105.29
°
γ angle
105.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HIrOs
H
2.00 · 33.3%
Ir
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2148
eV/atom
Formation energy
0.2059
eV/atom
Corrected total energy
-45.4259
eV
Raw total energy
-45.4259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
2.9844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2175_spg12

Decomposition

Ir8Os IrOs5 H2

Computed at

2015-05-08 00:22:29

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: agm003076830).

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 agm003076830
data_agm003076830
_cell_length_a     2.74675
_cell_length_b     5.09982
_cell_length_c     5.20837
_cell_angle_alpha  72.17031
_cell_angle_beta   105.28900
_cell_angle_gamma  105.61974
_cell_volume       65.56928
_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
  H1 H 0.94939 0.18880 0.51581 1.00000
  H2 H 0.70255 0.12145 0.08759 1.00000
  Ir1 Ir 0.29452 0.40680 0.98714 1.00000
  Ir2 Ir 0.35751 0.90347 0.61626 1.00000
  Os1 Os 0.58803 0.47865 0.50216 1.00000
  Os2 Os 0.06400 0.83163 0.10124 1.00000
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