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Ga2Te3

Alexandria ALEX

Alex-ID: agm071009151 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ga2Te3
Alex-ID
agm071009151
Elements
2
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,038.25
ų
Cell a
10.1259
Å
Cell b
10.1259
Å
Cell c
10.1259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Te3
Ga
8.00 · 40.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3075
eV/atom
Formation energy
-0.0133
eV/atom
Corrected total energy
-62.2001
eV
Raw total energy
-62.2001
eV

Electronic Structure

Indirect band gap
0.8142
eV
Direct band gap
0.9751
eV
DOS at Fermi level
-0.3121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4345_spg212

Decomposition

Ga2Te3

Computed at

2024-08-06 19:38:59.178677

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: agm071009151).

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 agm071009151
data_agm071009151
_cell_length_a     10.12592
_cell_length_b     10.12592
_cell_length_c     10.12592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1038.25293
_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 0.98449 0.98449 0.98449 1.00000
  Ga2 Ga 0.51551 0.01551 0.48449 1.00000
  Ga3 Ga 0.01551 0.48449 0.51551 1.00000
  Ga4 Ga 0.48449 0.51551 0.01551 1.00000
  Ga5 Ga 0.23449 0.73449 0.76551 1.00000
  Ga6 Ga 0.26551 0.26551 0.26551 1.00000
  Ga7 Ga 0.73449 0.76551 0.23449 1.00000
  Ga8 Ga 0.76551 0.23449 0.73449 1.00000
  Te1 Te 0.12500 0.71389 0.53611 1.00000
  Te2 Te 0.37500 0.28611 0.03611 1.00000
  Te3 Te 0.87500 0.21389 0.96389 1.00000
  Te4 Te 0.62500 0.78611 0.46389 1.00000
  Te5 Te 0.53611 0.12500 0.71389 1.00000
  Te6 Te 0.03611 0.37500 0.28611 1.00000
  Te7 Te 0.96389 0.87500 0.21389 1.00000
  Te8 Te 0.46389 0.62500 0.78611 1.00000
  Te9 Te 0.71389 0.53611 0.12500 1.00000
  Te10 Te 0.28611 0.03611 0.37500 1.00000
  Te11 Te 0.21389 0.96389 0.87500 1.00000
  Te12 Te 0.78611 0.46389 0.62500 1.00000
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