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GaSbAs

Alexandria ALEX

Alex-ID: agm002065622 · Space group: Cm (#8)

Basic Information

Formula
GaSbAs
Alex-ID
agm002065622
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
183.35
ų
Cell a
4.0964
Å
Cell b
6.8296
Å
Cell c
6.9244
Å
α angle
83.57
°
β angle
90.06
°
γ angle
72.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSbAs
Ga
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
-0.0372
eV/atom
Corrected total energy
-23.8259
eV
Raw total energy
-23.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3359
eV
DOS at Fermi level
1.8938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3908_spg8

Decomposition

Sb GaAs

Computed at

2021-11-08 18:47:53.334217

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: agm002065622).

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 agm002065622
data_agm002065622
_cell_length_a     4.09635
_cell_length_b     6.82961
_cell_length_c     6.92439
_cell_angle_alpha  83.56709
_cell_angle_beta   90.05744
_cell_angle_gamma  72.38281
_cell_volume       183.34726
_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 0.75747 0.41325 0.69123 1.00000
  Ga2 Ga 0.27253 0.38073 0.19159 1.00000
  Sb1 Sb 0.97271 0.97817 0.85058 1.00000
  Sb2 Sb 0.48030 0.96385 0.14607 1.00000
  As1 As 0.70603 0.51271 0.33873 1.00000
  As2 As 0.19340 0.54105 0.84735 1.00000
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