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Ga12Te5S3

Alexandria ALEX

Alex-ID: agm001820007 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ga12Te5S3
Alex-ID
agm001820007
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,359.67
ų
Cell a
14.5264
Å
Cell b
14.5264
Å
Cell c
14.5264
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga12Te5S3
S
12.00 · 15.0%
Te
20.00 · 25.0%
Ga
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3331
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-269.5041
eV
Raw total energy
-261.5425
eV

Electronic Structure

Indirect band gap
0.0576
eV
Direct band gap
0.0576
eV
DOS at Fermi level
31.3010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

GaTe Ga GaS

Computed at

2021-07-25 12:23:05.774475

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: agm001820007).

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 agm001820007
data_agm001820007
_cell_length_a     14.52639
_cell_length_b     14.52639
_cell_length_c     14.52639
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2359.66912
_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
  S1 S 0.75000 0.37500 0.12500 1.00000
  S2 S 0.87500 0.75000 0.12500 1.00000
  S3 S 0.37500 0.75000 0.62500 1.00000
  S4 S 0.25000 0.12500 0.37500 1.00000
  S5 S 0.87500 0.12500 0.25000 1.00000
  S6 S 0.37500 0.62500 0.25000 1.00000
  S7 S 0.62500 0.37500 0.75000 1.00000
  S8 S 0.12500 0.87500 0.75000 1.00000
  S9 S 0.75000 0.87500 0.62500 1.00000
  S10 S 0.62500 0.25000 0.37500 1.00000
  S11 S 0.12500 0.25000 0.87500 1.00000
  S12 S 0.25000 0.62500 0.87500 1.00000
  Te1 Te 0.12500 0.37500 0.25000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.37500 0.25000 0.12500 1.00000
  Te5 Te 0.50000 0.00000 0.50000 1.00000
  Te6 Te 0.50000 0.50000 0.00000 1.00000
  Te7 Te 0.12500 0.75000 0.37500 1.00000
  Te8 Te 0.75000 0.12500 0.87500 1.00000
  Te9 Te 0.75000 0.62500 0.37500 1.00000
  Te10 Te 0.37500 0.12500 0.75000 1.00000
  Te11 Te 0.62500 0.87500 0.25000 1.00000
  Te12 Te 0.50000 0.50000 0.50000 1.00000
  Te13 Te 0.50000 0.00000 0.00000 1.00000
  Te14 Te 0.00000 0.00000 0.50000 1.00000
  Te15 Te 0.25000 0.37500 0.62500 1.00000
  Te16 Te 0.25000 0.87500 0.12500 1.00000
  Te17 Te 0.00000 0.50000 0.50000 1.00000
  Te18 Te 0.87500 0.25000 0.62500 1.00000
  Te19 Te 0.62500 0.75000 0.87500 1.00000
  Te20 Te 0.87500 0.62500 0.75000 1.00000
  Ga1 Ga 0.72685 0.17797 0.07279 1.00000
  Ga2 Ga 0.34594 0.57279 0.39482 1.00000
  Ga3 Ga 0.92721 0.32203 0.27315 1.00000
  Ga4 Ga 0.57279 0.22685 0.17797 1.00000
  Ga5 Ga 0.54887 0.72685 0.65406 1.00000
  Ga6 Ga 0.92721 0.60518 0.15406 1.00000
  Ga7 Ga 0.34594 0.77315 0.45113 1.00000
  Ga8 Ga 0.10518 0.95113 0.17797 1.00000
  Ga9 Ga 0.60518 0.92721 0.65406 1.00000
  Ga10 Ga 0.72685 0.54887 0.15406 1.00000
  Ga11 Ga 0.77315 0.42721 0.32203 1.00000
  Ga12 Ga 0.84594 0.89482 0.07279 1.00000
  Ga13 Ga 0.17797 0.72685 0.57279 1.00000
  Ga14 Ga 0.32203 0.39482 0.04887 1.00000
  Ga15 Ga 0.04887 0.89482 0.32203 1.00000
  Ga16 Ga 0.45113 0.17797 0.60518 1.00000
  Ga17 Ga 0.04887 0.15406 0.22685 1.00000
  Ga18 Ga 0.42721 0.65406 0.10518 1.00000
  Ga19 Ga 0.84594 0.95113 0.27315 1.00000
  Ga20 Ga 0.17797 0.45113 0.10518 1.00000
  Ga21 Ga 0.32203 0.92721 0.77315 1.00000
  Ga22 Ga 0.60518 0.67797 0.45113 1.00000
  Ga23 Ga 0.89482 0.84594 0.57279 1.00000
  Ga24 Ga 0.77315 0.34594 0.95113 1.00000
  Ga25 Ga 0.39482 0.32203 0.54887 1.00000
  Ga26 Ga 0.10518 0.15406 0.42721 1.00000
  Ga27 Ga 0.22685 0.65406 0.04887 1.00000
  Ga28 Ga 0.15406 0.04887 0.72685 1.00000
  Ga29 Ga 0.67797 0.07279 0.22685 1.00000
  Ga30 Ga 0.82203 0.54887 0.89482 1.00000
  Ga31 Ga 0.57279 0.34594 0.89482 1.00000
  Ga32 Ga 0.54887 0.82203 0.39482 1.00000
  Ga33 Ga 0.95113 0.84594 0.77315 1.00000
  Ga34 Ga 0.95113 0.10518 0.67797 1.00000
  Ga35 Ga 0.82203 0.27315 0.42721 1.00000
  Ga36 Ga 0.15406 0.10518 0.92721 1.00000
  Ga37 Ga 0.67797 0.60518 0.95113 1.00000
  Ga38 Ga 0.39482 0.07279 0.34594 1.00000
  Ga39 Ga 0.27315 0.45113 0.84594 1.00000
  Ga40 Ga 0.22685 0.57279 0.67797 1.00000
  Ga41 Ga 0.89482 0.04887 0.82203 1.00000
  Ga42 Ga 0.65406 0.22685 0.54887 1.00000
  Ga43 Ga 0.42721 0.77315 0.82203 1.00000
  Ga44 Ga 0.07279 0.39482 0.84594 1.00000
  Ga45 Ga 0.45113 0.27315 0.34594 1.00000
  Ga46 Ga 0.07279 0.67797 0.72685 1.00000
  Ga47 Ga 0.65406 0.42721 0.60518 1.00000
  Ga48 Ga 0.27315 0.82203 0.92721 1.00000
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