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Ga2Co3Os

Alexandria ALEX

Alex-ID: agm034394007 · Space group: Cmmm (#65)

Basic Information

Formula
Ga2Co3Os
Alex-ID
agm034394007
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.85
ų
Cell a
6.0783
Å
Cell b
6.0783
Å
Cell c
6.6734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Co3Os
Ga
4.00 · 33.3%
Co
6.00 · 50.0%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-78.5689
eV
Raw total energy
-78.5689
eV

Electronic Structure

Indirect band gap
0.0107
eV
Direct band gap
0.1713
eV
DOS at Fermi level
6.5408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

GaCo Os Co

Computed at

2025-04-13 14:39:15

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: agm034394007).

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 agm034394007
data_agm034394007
_cell_length_a     6.07831
_cell_length_b     6.07831
_cell_length_c     6.67338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.44248
_cell_volume       146.85479
_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
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.84018 0.15982 0.00000 1.00000
  Ga4 Ga 0.15982 0.84018 0.00000 1.00000
  Co1 Co 0.33163 0.66837 0.23399 1.00000
  Co2 Co 0.00000 0.00000 0.72513 1.00000
  Co3 Co 0.66837 0.33163 0.76601 1.00000
  Co4 Co 0.33163 0.66837 0.76601 1.00000
  Co5 Co 0.66837 0.33163 0.23399 1.00000
  Co6 Co 0.00000 0.00000 0.27487 1.00000
  Os1 Os 0.82096 0.17904 0.50000 1.00000
  Os2 Os 0.17904 0.82096 0.50000 1.00000
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