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OsI

Alexandria ALEX

Alex-ID: agm004466552 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
OsI
Alex-ID
agm004466552
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
769.20
ų
Cell a
8.0900
Å
Cell b
12.9602
Å
Cell c
7.3363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsI
Os
16.00 · 50.0%
I
16.00 · 50.0%

Energy & Stability

Energy above hull
1.2090
eV/atom
Formation energy
1.2090
eV/atom
Corrected total energy
-165.7897
eV
Raw total energy
-165.7897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.8538
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB_2468_spg70

Decomposition

I Os

Computed at

2022-05-30 07:07:05.552666

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: agm004466552).

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 agm004466552
data_agm004466552
_cell_length_a     8.09002
_cell_length_b     12.96019
_cell_length_c     7.33633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       769.20093
_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 0.00000 0.59658 0.00000 1.00000
  Os2 Os 0.00000 0.40342 0.00000 1.00000
  Os3 Os 0.25000 0.15342 0.25000 1.00000
  Os4 Os 0.25000 0.34658 0.25000 1.00000
  Os5 Os 0.00000 0.09658 0.50000 1.00000
  Os6 Os 0.00000 0.90342 0.50000 1.00000
  Os7 Os 0.25000 0.65342 0.75000 1.00000
  Os8 Os 0.25000 0.84658 0.75000 1.00000
  Os9 Os 0.50000 0.59658 0.50000 1.00000
  Os10 Os 0.50000 0.40342 0.50000 1.00000
  Os11 Os 0.75000 0.15342 0.75000 1.00000
  Os12 Os 0.75000 0.34658 0.75000 1.00000
  Os13 Os 0.50000 0.09658 0.00000 1.00000
  Os14 Os 0.50000 0.90342 0.00000 1.00000
  Os15 Os 0.75000 0.65342 0.25000 1.00000
  Os16 Os 0.75000 0.84658 0.25000 1.00000
  I1 I 0.79851 0.00000 0.00000 1.00000
  I2 I 0.20149 0.00000 0.00000 1.00000
  I3 I 0.45149 0.75000 0.25000 1.00000
  I4 I 0.04851 0.75000 0.25000 1.00000
  I5 I 0.79851 0.50000 0.50000 1.00000
  I6 I 0.20149 0.50000 0.50000 1.00000
  I7 I 0.45149 0.25000 0.75000 1.00000
  I8 I 0.04851 0.25000 0.75000 1.00000
  I9 I 0.29851 0.00000 0.50000 1.00000
  I10 I 0.70149 0.00000 0.50000 1.00000
  I11 I 0.95149 0.75000 0.75000 1.00000
  I12 I 0.54851 0.75000 0.75000 1.00000
  I13 I 0.29851 0.50000 0.00000 1.00000
  I14 I 0.70149 0.50000 0.00000 1.00000
  I15 I 0.95149 0.25000 0.25000 1.00000
  I16 I 0.54851 0.25000 0.25000 1.00000
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