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Ir5Os2

Alexandria ALEX

Alex-ID: agm008959809 · Space group: C2/m (#12)

Basic Information

Formula
Ir5Os2
Alex-ID
agm008959809
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.18
ų
Cell a
6.1305
Å
Cell b
6.1305
Å
Cell c
6.7051
Å
α angle
68.42
°
β angle
111.58
°
γ angle
154.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir5Os2
Ir
5.00 · 71.4%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-66.7789
eV
Raw total energy
-66.7789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Ir8Os IrOs5

Computed at

2025-05-25 23:44:47

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: agm008959809).

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 agm008959809
data_agm008959809
_cell_length_a     6.13046
_cell_length_b     6.13046
_cell_length_c     6.70509
_cell_angle_alpha  68.41500
_cell_angle_beta   111.58500
_cell_angle_gamma  154.30701
_cell_volume       101.17604
_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 0.00000 0.50000 1.00000
  Ir2 Ir 0.71653 0.28347 0.64285 1.00000
  Ir3 Ir 0.28347 0.71653 0.35715 1.00000
  Ir4 Ir 0.86095 0.13905 0.07257 1.00000
  Ir5 Ir 0.13905 0.86095 0.92743 1.00000
  Os1 Os 0.57185 0.42815 0.21149 1.00000
  Os2 Os 0.42815 0.57185 0.78851 1.00000
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