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GaTeS3

Alexandria ALEX

Alex-ID: agm005776876 · Space group: P2_1/c (#14)

Basic Information

Formula
GaTeS3
Alex-ID
agm005776876
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
556.94
ų
Cell a
7.0880
Å
Cell b
7.0528
Å
Cell c
11.8251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaTeS3
Ga
4.00 · 20.0%
Te
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.6694
eV/atom
Corrected total energy
-87.6020
eV
Raw total energy
-79.6405
eV

Electronic Structure

Indirect band gap
0.5307
eV
Direct band gap
0.5307
eV
DOS at Fermi level
-0.3147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7314_spg14

Decomposition

TeS2 Ga2TeS4

Computed at

2023-07-05 23:02:07.472736

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: agm005776876).

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 agm005776876
data_agm005776876
_cell_length_a     7.08798
_cell_length_b     7.05279
_cell_length_c     11.82515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.58390
_cell_volume       556.94255
_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 0.02140 0.37752 0.26533 1.00000
  Ga2 Ga 0.52140 0.37752 0.23467 1.00000
  Ga3 Ga 0.97860 0.62248 0.73467 1.00000
  Ga4 Ga 0.47860 0.62248 0.76533 1.00000
  Te1 Te 0.27853 0.21537 0.51485 1.00000
  Te2 Te 0.22147 0.78463 0.01485 1.00000
  Te3 Te 0.72147 0.78463 0.48515 1.00000
  Te4 Te 0.77853 0.21537 0.98515 1.00000
  S1 S 0.09012 0.90084 0.85076 1.00000
  S2 S 0.84010 0.58581 0.25441 1.00000
  S3 S 0.65990 0.41419 0.75441 1.00000
  S4 S 0.15990 0.41419 0.74559 1.00000
  S5 S 0.96994 0.23192 0.45060 1.00000
  S6 S 0.53006 0.76808 0.95060 1.00000
  S7 S 0.03006 0.76808 0.54940 1.00000
  S8 S 0.46994 0.23192 0.04940 1.00000
  S9 S 0.90988 0.09916 0.14924 1.00000
  S10 S 0.59012 0.90084 0.64924 1.00000
  S11 S 0.40988 0.09916 0.35076 1.00000
  S12 S 0.34010 0.58581 0.24559 1.00000
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