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Ga3Te3As

Alexandria ALEX

Alex-ID: agm005227680 · Space group: Cm (#8)

Basic Information

Formula
Ga3Te3As
Alex-ID
agm005227680
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
208.28
ų
Cell a
7.2492
Å
Cell b
7.2492
Å
Cell c
7.2945
Å
α angle
81.34
°
β angle
81.34
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Te3As
Ga
3.00 · 42.9%
Te
3.00 · 42.9%
As
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.3095
eV/atom
Corrected total energy
-25.3290
eV
Raw total energy
-25.3290
eV

Electronic Structure

Indirect band gap
0.0206
eV
Direct band gap
0.0290
eV
DOS at Fermi level
1.0340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_501_spg8

Decomposition

Ga2Te3 GaAs

Computed at

2023-04-20 23:33:38.325776

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: agm005227680).

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 agm005227680
data_agm005227680
_cell_length_a     7.24923
_cell_length_b     7.24923
_cell_length_c     7.29448
_cell_angle_alpha  81.33666
_cell_angle_beta   81.33666
_cell_angle_gamma  33.37967
_cell_volume       208.28065
_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 0.99820 0.99820 0.01582 1.00000
  Ga2 Ga 0.25045 0.25045 0.26280 1.00000
  Ga3 Ga 0.49660 0.49660 0.48525 1.00000
  Te1 Te 0.30846 0.30846 0.58168 1.00000
  Te2 Te 0.57580 0.57580 0.80767 1.00000
  Te3 Te 0.80467 0.80467 0.03229 1.00000
  As1 As 0.06583 0.06583 0.31448 1.00000
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