Navigation

HEAS Data Platform · Materials Science Database

GaSb2Te

Alexandria ALEX

Alex-ID: agm002832292 · Space group: I-42d (#122)

Basic Information

Formula
GaSb2Te
Alex-ID
agm002832292
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
259.02
ų
Cell a
7.3796
Å
Cell b
7.3796
Å
Cell c
7.0605
Å
α angle
58.49
°
β angle
58.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSb2Te
Sb
4.00 · 50.0%
Te
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3860
eV/atom
Formation energy
0.2018
eV/atom
Corrected total energy
-27.2173
eV
Raw total energy
-27.2173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Sb GaTe

Computed at

2016-03-19 03:30:05

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: agm002832292).

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 agm002832292
data_agm002832292
_cell_length_a     7.37960
_cell_length_b     7.37960
_cell_length_c     7.06053
_cell_angle_alpha  58.49349
_cell_angle_beta   58.49349
_cell_angle_gamma  90.00000
_cell_volume       259.01814
_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
  Sb1 Sb 0.58842 0.12500 0.25000 1.00000
  Sb2 Sb 0.16158 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.41158 0.75000 1.00000
  Sb4 Sb 0.87500 0.83842 0.75000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
Get direct link