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GaCoSi

Alexandria ALEX

Alex-ID: agm005686482 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
GaCoSi
Alex-ID
agm005686482
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
82.50
ų
Cell a
2.7666
Å
Cell b
3.7953
Å
Cell c
7.8574
Å
α angle
90.00
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCoSi
Ga
2.00 · 33.3%
Co
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.2906
eV/atom
Corrected total energy
-32.8960
eV
Raw total energy
-32.8960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2068
eV
DOS at Fermi level
3.1485
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC_691_spg6

Decomposition

Ga3Co CoSi2 CoSi

Computed at

2023-06-18 10:51:53.066916

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: agm005686482).

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 agm005686482
data_agm005686482
_cell_length_a     2.76661
_cell_length_b     3.79528
_cell_length_c     7.85741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.03003
_cell_angle_gamma  90.00000
_cell_volume       82.50335
_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 0.99846 0.25000 0.10887 1.00000
  Ga2 Ga 0.00154 0.75000 0.89113 1.00000
  Co1 Co 0.49981 0.25000 0.37884 1.00000
  Co2 Co 0.50019 0.75000 0.62116 1.00000
  Si1 Si 0.00024 0.25000 0.62675 1.00000
  Si2 Si 0.99976 0.75000 0.37325 1.00000
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