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CoOs2

Alexandria ALEX

Alex-ID: agm003196876 · Space group: C2/m (#12)

Basic Information

Formula
CoOs2
Alex-ID
agm003196876
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.99
ų
Cell a
4.9719
Å
Cell b
4.9719
Å
Cell c
10.0448
Å
α angle
140.14
°
β angle
140.14
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoOs2
Co
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
0.1014
eV/atom
Corrected total energy
-58.5581
eV
Raw total energy
-58.5581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
6.3269
Total magnetisation
1.5940
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Os Co

Computed at

2021-12-03 00:02:34.224212

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: agm003196876).

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 agm003196876
data_agm003196876
_cell_length_a     4.97191
_cell_length_b     4.97191
_cell_length_c     10.04477
_cell_angle_alpha  140.14303
_cell_angle_beta   140.14303
_cell_angle_gamma  31.88636
_cell_volume       78.98506
_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 0.11066 0.11066 0.72095 1.00000
  Co2 Co 0.66712 0.66712 0.33461 1.00000
  Os1 Os 0.99446 0.99446 0.99444 1.00000
  Os2 Os 0.33277 0.33277 0.66173 1.00000
  Os3 Os 0.44501 0.44501 0.39383 1.00000
  Os4 Os 0.78332 0.78332 0.06111 1.00000
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