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Ir4Os

Alexandria ALEX

Alex-ID: agm005407219 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir4Os
Alex-ID
agm005407219
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.11
ų
Cell a
6.7993
Å
Cell b
6.7993
Å
Cell c
6.7993
Å
α angle
149.42
°
β angle
149.42
°
γ angle
43.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Os
Ir
4.00 · 80.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7363
eV/atom
Formation energy
0.7254
eV/atom
Corrected total energy
-43.0466
eV
Raw total energy
-43.0466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.1952
Total magnetisation
1.4087
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Ir8Os IrOs5

Computed at

2023-03-17 19:25:26.211781

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: agm005407219).

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 agm005407219
data_agm005407219
_cell_length_a     6.79926
_cell_length_b     6.79926
_cell_length_c     6.79926
_cell_angle_alpha  149.42438
_cell_angle_beta   149.42438
_cell_angle_gamma  43.78701
_cell_volume       81.10561
_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 0.75000 0.25000 0.50000 1.00000
  Ir2 Ir 0.59759 0.59759 0.00000 1.00000
  Ir3 Ir 0.40241 0.40241 0.00000 1.00000
  Ir4 Ir 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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