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GaAsC

Alexandria ALEX

Alex-ID: agm002045136 · Space group: C2 (#5)

Basic Information

Formula
GaAsC
Alex-ID
agm002045136
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
224.11
ų
Cell a
6.1056
Å
Cell b
6.6702
Å
Cell c
5.5087
Å
α angle
90.00
°
β angle
92.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAsC
As
4.00 · 33.3%
C
4.00 · 33.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6308
eV/atom
Formation energy
0.3957
eV/atom
Corrected total energy
-62.8623
eV
Raw total energy
-62.8623
eV

Electronic Structure

Indirect band gap
1.0709
eV
Direct band gap
1.2178
eV
DOS at Fermi level
-0.0048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4058_spg5

Decomposition

GaAs C

Computed at

2021-10-08 06:58:28

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: agm002045136).

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 agm002045136
data_agm002045136
_cell_length_a     6.10555
_cell_length_b     6.67016
_cell_length_c     5.50870
_cell_angle_alpha  90.00000
_cell_angle_beta   92.59331
_cell_angle_gamma  90.00000
_cell_volume       224.11221
_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
  As1 As 0.19429 0.97927 0.21549 1.00000
  As2 As 0.80571 0.97927 0.78451 1.00000
  As3 As 0.19429 0.47927 0.71549 1.00000
  As4 As 0.80571 0.47927 0.28451 1.00000
  C1 C 0.60944 0.92881 0.49457 1.00000
  C2 C 0.39056 0.92881 0.50543 1.00000
  C3 C 0.60944 0.42881 0.99457 1.00000
  C4 C 0.39056 0.42881 0.00543 1.00000
  Ga1 Ga 0.80577 0.85756 0.22876 1.00000
  Ga2 Ga 0.19423 0.85756 0.77124 1.00000
  Ga3 Ga 0.80577 0.35756 0.72876 1.00000
  Ga4 Ga 0.19423 0.35756 0.27124 1.00000
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