Navigation

HEAS Data Platform · Materials Science Database

Ir3Os

Alexandria ALEX

Alex-ID: agm010129285 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ir3Os
Alex-ID
agm010129285
Elements
2
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
347.20
ų
Cell a
4.7458
Å
Cell b
5.4662
Å
Cell c
13.3839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Os
Ir
18.00 · 75.0%
Os
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
0.0358
eV/atom
Corrected total energy
-226.0174
eV
Raw total energy
-226.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1012_spg59

Decomposition

Ir8Os IrOs5

Computed at

2024-05-15 06:43:21.575789

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: agm010129285).

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 agm010129285
data_agm010129285
_cell_length_a     4.74585
_cell_length_b     5.46618
_cell_length_c     13.38388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.20005
_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 0.83210 0.75020 0.16775 1.00000
  Ir2 Ir 0.83210 0.75020 0.83225 1.00000
  Ir3 Ir 0.49794 0.74813 0.50000 1.00000
  Ir4 Ir 0.50206 0.75187 0.00000 1.00000
  Ir5 Ir 0.16790 0.74980 0.66775 1.00000
  Ir6 Ir 0.16790 0.74980 0.33225 1.00000
  Ir7 Ir 0.00572 0.50000 0.00000 1.00000
  Ir8 Ir 0.66734 0.50000 0.66598 1.00000
  Ir9 Ir 0.66734 0.50000 0.33402 1.00000
  Ir10 Ir 0.83210 0.24980 0.16775 1.00000
  Ir11 Ir 0.83210 0.24980 0.83225 1.00000
  Ir12 Ir 0.49794 0.25187 0.50000 1.00000
  Ir13 Ir 0.50206 0.24813 0.00000 1.00000
  Ir14 Ir 0.16790 0.25020 0.66775 1.00000
  Ir15 Ir 0.16790 0.25020 0.33225 1.00000
  Ir16 Ir 0.99428 0.00000 0.50000 1.00000
  Ir17 Ir 0.33266 0.00000 0.16598 1.00000
  Ir18 Ir 0.33266 0.00000 0.83402 1.00000
  Os1 Os 0.00221 0.50000 0.50000 1.00000
  Os2 Os 0.33228 0.50000 0.16659 1.00000
  Os3 Os 0.33228 0.50000 0.83341 1.00000
  Os4 Os 0.99779 0.00000 0.00000 1.00000
  Os5 Os 0.66772 0.00000 0.66659 1.00000
  Os6 Os 0.66772 0.00000 0.33341 1.00000
Get direct link