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GaAs

Alexandria ALEX

Alex-ID: agm005248672 · Space group: Cm (#8)

Basic Information

Formula
GaAs
Alex-ID
agm005248672
Elements
2
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
629.78
ų
Cell a
8.7402
Å
Cell b
8.7402
Å
Cell c
11.1479
Å
α angle
66.01
°
β angle
66.01
°
γ angle
56.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAs
Ga
8.00 · 50.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4325
eV/atom
Formation energy
0.0799
eV/atom
Corrected total energy
-60.1517
eV
Raw total energy
-60.1517
eV

Electronic Structure

Indirect band gap
0.5502
eV
Direct band gap
0.6368
eV
DOS at Fermi level
-0.1571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3379_spg8

Decomposition

GaAs

Computed at

2023-05-07 04:27:35.524199

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: agm005248672).

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 agm005248672
data_agm005248672
_cell_length_a     8.74019
_cell_length_b     8.74019
_cell_length_c     11.14786
_cell_angle_alpha  66.01194
_cell_angle_beta   66.01194
_cell_angle_gamma  56.46932
_cell_volume       629.78283
_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 0.15851 0.15851 0.32631 1.00000
  Ga2 Ga 0.52059 0.52059 0.13089 1.00000
  Ga3 Ga 0.53435 0.08807 0.44614 1.00000
  Ga4 Ga 0.80958 0.35011 0.38873 1.00000
  Ga5 Ga 0.08807 0.53435 0.44614 1.00000
  Ga6 Ga 0.35011 0.80958 0.38873 1.00000
  Ga7 Ga 0.44648 0.44648 0.71905 1.00000
  Ga8 Ga 0.66899 0.66899 0.75107 1.00000
  As1 As 0.33291 0.33291 0.28989 1.00000
  As2 As 0.63267 0.63267 0.22905 1.00000
  As3 As 0.64913 0.15687 0.57081 1.00000
  As4 As 0.80110 0.49860 0.55228 1.00000
  As5 As 0.15687 0.64913 0.57081 1.00000
  As6 As 0.49860 0.80110 0.55228 1.00000
  As7 As 0.50543 0.50543 0.93196 1.00000
  As8 As 0.84662 0.84662 0.70586 1.00000
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