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Cs3GaS3

Alexandria ALEX

Alex-ID: agm014601253 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Cs3GaS3
Alex-ID
agm014601253
Elements
3
Sites
28
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,016.68
ų
Cell a
10.6976
Å
Cell b
10.6976
Å
Cell c
13.7253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3GaS3
Cs
12.00 · 42.9%
Ga
4.00 · 14.3%
S
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.4028
eV/atom
Corrected total energy
-111.2024
eV
Raw total energy
-103.2409
eV

Electronic Structure

Indirect band gap
2.4928
eV
Direct band gap
2.5015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_97_spg64

Decomposition

Cs3GaS3

Computed at

2024-11-13 19:02:43.879971

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: agm014601253).

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 agm014601253
data_agm014601253
_cell_length_a     10.69757
_cell_length_b     10.69757
_cell_length_c     13.72528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.66286
_cell_volume       1016.68460
_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
  Cs1 Cs 0.13734 0.13734 0.16946 1.00000
  Cs2 Cs 0.36266 0.36266 0.66946 1.00000
  Cs3 Cs 0.63734 0.63734 0.33054 1.00000
  Cs4 Cs 0.86266 0.86266 0.83054 1.00000
  Cs5 Cs 0.48266 0.83786 0.62910 1.00000
  Cs6 Cs 0.01734 0.66214 0.12910 1.00000
  Cs7 Cs 0.33786 0.98266 0.87090 1.00000
  Cs8 Cs 0.16214 0.51734 0.37090 1.00000
  Cs9 Cs 0.51734 0.16214 0.37090 1.00000
  Cs10 Cs 0.98266 0.33786 0.87090 1.00000
  Cs11 Cs 0.66214 0.01734 0.12910 1.00000
  Cs12 Cs 0.83786 0.48266 0.62910 1.00000
  Ga1 Ga 0.91864 0.08136 0.50000 1.00000
  Ga2 Ga 0.58136 0.41864 0.00000 1.00000
  Ga3 Ga 0.08136 0.91864 0.50000 1.00000
  Ga4 Ga 0.41864 0.58136 0.00000 1.00000
  S1 S 0.69109 0.69109 0.07263 1.00000
  S2 S 0.80891 0.80891 0.57263 1.00000
  S3 S 0.19109 0.19109 0.42737 1.00000
  S4 S 0.30891 0.30891 0.92737 1.00000
  S5 S 0.00136 0.29397 0.61190 1.00000
  S6 S 0.49864 0.20603 0.11190 1.00000
  S7 S 0.79397 0.50136 0.88810 1.00000
  S8 S 0.70603 0.99864 0.38810 1.00000
  S9 S 0.99864 0.70603 0.38810 1.00000
  S10 S 0.50136 0.79397 0.88810 1.00000
  S11 S 0.20603 0.49864 0.11190 1.00000
  S12 S 0.29397 0.00136 0.61190 1.00000
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