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GaCoC

Alexandria ALEX

Alex-ID: agm002044404 · Space group: Cm (#8)

Basic Information

Formula
GaCoC
Alex-ID
agm002044404
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
144.37
ų
Cell a
6.2290
Å
Cell b
2.9298
Å
Cell c
8.2118
Å
α angle
90.00
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCoC
C
4.00 · 33.3%
Co
4.00 · 33.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4683
eV/atom
Formation energy
0.2882
eV/atom
Corrected total energy
-74.0500
eV
Raw total energy
-74.0500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.7978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4165_spg8

Decomposition

GaCo C

Computed at

2021-10-07 02:07:27

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: agm002044404).

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 agm002044404
data_agm002044404
_cell_length_a     6.22900
_cell_length_b     2.92977
_cell_length_c     8.21176
_cell_angle_alpha  90.00000
_cell_angle_beta   105.55958
_cell_angle_gamma  90.00000
_cell_volume       144.36879
_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
  C1 C 0.50261 0.00000 0.96677 1.00000
  C2 C 0.50261 0.50000 0.46677 1.00000
  C3 C 0.37065 0.00000 0.08336 1.00000
  C4 C 0.37065 0.50000 0.58336 1.00000
  Co1 Co 0.16311 0.00000 0.55998 1.00000
  Co2 Co 0.16311 0.50000 0.05998 1.00000
  Co3 Co 0.37919 0.00000 0.31252 1.00000
  Co4 Co 0.37919 0.50000 0.81252 1.00000
  Ga1 Ga 0.76073 0.00000 0.49798 1.00000
  Ga2 Ga 0.76073 0.50000 0.99798 1.00000
  Ga3 Ga 0.03329 0.00000 0.81008 1.00000
  Ga4 Ga 0.03329 0.50000 0.31008 1.00000
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