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OsI

Alexandria ALEX

Alex-ID: agm004466554 · Space group: P4_12_12 (#92)

Basic Information

Formula
OsI
Alex-ID
agm004466554
Elements
2
Sites
16
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
514.38
ų
Cell a
8.5415
Å
Cell b
8.5415
Å
Cell c
7.0505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsI
Os
8.00 · 50.0%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9617
eV/atom
Formation energy
0.9617
eV/atom
Corrected total energy
-86.8522
eV
Raw total energy
-86.8522
eV

Electronic Structure

Indirect band gap
0.0225
eV
Direct band gap
0.0621
eV
DOS at Fermi level
10.4757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2511_spg92

Decomposition

I Os

Computed at

2022-05-30 06:56:13.030169

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: agm004466554).

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 agm004466554
data_agm004466554
_cell_length_a     8.54146
_cell_length_b     8.54146
_cell_length_c     7.05051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       514.38096
_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
  Os1 Os 0.12919 0.51767 0.40632 1.00000
  Os2 Os 0.62919 0.98233 0.34368 1.00000
  Os3 Os 0.37081 0.01767 0.84368 1.00000
  Os4 Os 0.87081 0.48233 0.90632 1.00000
  Os5 Os 0.48233 0.87081 0.09368 1.00000
  Os6 Os 0.98233 0.62919 0.65632 1.00000
  Os7 Os 0.01767 0.37081 0.15632 1.00000
  Os8 Os 0.51767 0.12919 0.59368 1.00000
  I1 I 0.59156 0.59156 0.00000 1.00000
  I2 I 0.09156 0.90844 0.75000 1.00000
  I3 I 0.90844 0.09156 0.25000 1.00000
  I4 I 0.40844 0.40844 0.50000 1.00000
  I5 I 0.28250 0.28250 0.00000 1.00000
  I6 I 0.78250 0.21750 0.75000 1.00000
  I7 I 0.21750 0.78250 0.25000 1.00000
  I8 I 0.71750 0.71750 0.50000 1.00000
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