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OsC

Alexandria ALEX

Alex-ID: agm004449082 · Space group: I4/m (#87)

Basic Information

Formula
OsC
Alex-ID
agm004449082
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
221.25
ų
Cell a
7.9726
Å
Cell b
7.9726
Å
Cell c
3.4808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsC
Os
8.00 · 50.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7926
eV/atom
Formation energy
0.7926
eV/atom
Corrected total energy
-150.9481
eV
Raw total energy
-150.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3031
eV
DOS at Fermi level
5.3505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2189_spg87

Decomposition

C Os

Computed at

2022-05-29 16:25:45.641606

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: agm004449082).

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 agm004449082
data_agm004449082
_cell_length_a     7.97257
_cell_length_b     7.97257
_cell_length_c     3.48079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.24540
_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 0.36352 0.17931 0.00000 1.00000
  Os2 Os 0.63648 0.82069 0.00000 1.00000
  Os3 Os 0.82069 0.36352 0.00000 1.00000
  Os4 Os 0.17931 0.63648 0.00000 1.00000
  Os5 Os 0.86352 0.67931 0.50000 1.00000
  Os6 Os 0.13648 0.32069 0.50000 1.00000
  Os7 Os 0.32069 0.86352 0.50000 1.00000
  Os8 Os 0.67931 0.13648 0.50000 1.00000
  C1 C 0.40100 0.75251 0.00000 1.00000
  C2 C 0.59900 0.24749 0.00000 1.00000
  C3 C 0.24749 0.40100 0.00000 1.00000
  C4 C 0.75251 0.59900 0.00000 1.00000
  C5 C 0.90100 0.25251 0.50000 1.00000
  C6 C 0.09900 0.74749 0.50000 1.00000
  C7 C 0.74749 0.90100 0.50000 1.00000
  C8 C 0.25251 0.09900 0.50000 1.00000
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