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In3(GaS2)2

Alexandria ALEX

Alex-ID: agm005651184 · Space group: C2/c (#15)

Basic Information

Formula
In3(GaS2)2
Alex-ID
agm005651184
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
485.43
ų
Cell a
6.2610
Å
Cell b
9.2353
Å
Cell c
9.2353
Å
α angle
67.25
°
β angle
81.94
°
γ angle
81.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(GaS2)2
In
6.00 · 33.3%
Ga
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.6956
eV/atom
Corrected total energy
-74.2746
eV
Raw total energy
-68.9670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0775
eV
DOS at Fermi level
2.6182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_292_spg15

Decomposition

GaS In InS

Computed at

2023-06-29 01:56:31.274378

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: agm005651184).

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 agm005651184
data_agm005651184
_cell_length_a     6.26096
_cell_length_b     9.23531
_cell_length_c     9.23531
_cell_angle_alpha  67.25144
_cell_angle_beta   81.94020
_cell_angle_gamma  81.94020
_cell_volume       485.43230
_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
  In1 In 0.96753 0.10899 0.72364 1.00000
  In2 In 0.53247 0.27636 0.89101 1.00000
  In3 In 0.03247 0.89101 0.27636 1.00000
  In4 In 0.46753 0.72364 0.10899 1.00000
  In5 In 0.25000 0.46738 0.53262 1.00000
  In6 In 0.75000 0.53262 0.46738 1.00000
  Ga1 Ga 0.42364 0.84314 0.61626 1.00000
  Ga2 Ga 0.07636 0.38374 0.15686 1.00000
  Ga3 Ga 0.57636 0.15686 0.38374 1.00000
  Ga4 Ga 0.92364 0.61626 0.84314 1.00000
  S1 S 0.44311 0.07807 0.64748 1.00000
  S2 S 0.05689 0.35252 0.92193 1.00000
  S3 S 0.55689 0.92193 0.35252 1.00000
  S4 S 0.94311 0.64748 0.07807 1.00000
  S5 S 0.06737 0.80054 0.61955 1.00000
  S6 S 0.43263 0.38045 0.19946 1.00000
  S7 S 0.93263 0.19946 0.38045 1.00000
  S8 S 0.56737 0.61955 0.80054 1.00000
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