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Co4Os

Alexandria ALEX

Alex-ID: agm005408742 · Space group: R-3m (#166)

Basic Information

Formula
Co4Os
Alex-ID
agm005408742
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
59.46
ų
Cell a
10.3681
Å
Cell b
10.3681
Å
Cell c
10.3681
Å
α angle
14.33
°
β angle
14.33
°
γ angle
14.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Os
Co
4.00 · 80.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
0.1476
eV/atom
Corrected total energy
-38.9869
eV
Raw total energy
-38.9869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8289
Total magnetisation
6.5463
μB

Additional Information

Prototype ID

AB4_321_spg166

Decomposition

Os Co

Computed at

2023-03-17 12:32:39.996643

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: agm005408742).

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 agm005408742
data_agm005408742
_cell_length_a     10.36812
_cell_length_b     10.36812
_cell_length_c     10.36812
_cell_angle_alpha  14.33231
_cell_angle_beta   14.33231
_cell_angle_gamma  14.33231
_cell_volume       59.45653
_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
  Co1 Co 0.59674 0.59674 0.59674 1.00000
  Co2 Co 0.19912 0.19912 0.19912 1.00000
  Co3 Co 0.80088 0.80088 0.80088 1.00000
  Co4 Co 0.40326 0.40326 0.40326 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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