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Os5C4

Alexandria ALEX

Alex-ID: agm005504353 · Space group: I4/mmm (#139)

Basic Information

Formula
Os5C4
Alex-ID
agm005504353
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.37
ų
Cell a
7.2498
Å
Cell b
7.2498
Å
Cell c
7.2498
Å
α angle
91.97
°
β angle
91.97
°
γ angle
158.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os5C4
Os
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.3041
eV/atom
Formation energy
1.3041
eV/atom
Corrected total energy
-81.3072
eV
Raw total energy
-81.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.7342
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B5_13_spg139

Decomposition

C Os

Computed at

2023-03-19 12:21:06.306603

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: agm005504353).

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 agm005504353
data_agm005504353
_cell_length_a     7.24979
_cell_length_b     7.24979
_cell_length_c     7.24979
_cell_angle_alpha  91.96782
_cell_angle_beta   91.96782
_cell_angle_gamma  158.64208
_cell_volume       136.37034
_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 0.00000 0.00000 1.00000
  Os2 Os 0.66594 0.33406 0.00000 1.00000
  Os3 Os 0.33406 0.66594 0.00000 1.00000
  Os4 Os 0.33406 0.33406 0.66812 1.00000
  Os5 Os 0.66594 0.66594 0.33188 1.00000
  C1 C 0.79433 0.00000 0.79433 1.00000
  C2 C 0.20567 0.00000 0.20567 1.00000
  C3 C 0.00000 0.20567 0.20567 1.00000
  C4 C 0.00000 0.79433 0.79433 1.00000
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