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Co2Os

Alexandria ALEX

Alex-ID: agm005428014 · Space group: Cm (#8)

Basic Information

Formula
Co2Os
Alex-ID
agm005428014
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.20
ų
Cell a
4.8338
Å
Cell b
4.8338
Å
Cell c
6.0522
Å
α angle
77.04
°
β angle
77.04
°
γ angle
31.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Os
Co
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
0.1362
eV/atom
Corrected total energy
-50.1377
eV
Raw total energy
-50.1377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.5950
Total magnetisation
4.4623
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Os Co

Computed at

2023-03-20 14:24:53.753726

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: agm005428014).

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 agm005428014
data_agm005428014
_cell_length_a     4.83384
_cell_length_b     4.83384
_cell_length_c     6.05218
_cell_angle_alpha  77.04099
_cell_angle_beta   77.04099
_cell_angle_gamma  31.66720
_cell_volume       72.19589
_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 0.99945 0.99945 0.00583 1.00000
  Co2 Co 0.61147 0.61147 0.27622 1.00000
  Co3 Co 0.33115 0.33115 0.33467 1.00000
  Co4 Co 0.66695 0.66695 0.66368 1.00000
  Os1 Os 0.94678 0.94678 0.60517 1.00000
  Os2 Os 0.27754 0.27754 0.94777 1.00000
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