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Ga2S2I

Alexandria ALEX

Alex-ID: agm003395486 · Space group: I4_1md (#109)

Basic Information

Formula
Ga2S2I
Alex-ID
agm003395486
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
299.60
ų
Cell a
8.0421
Å
Cell b
8.0421
Å
Cell c
7.3346
Å
α angle
123.25
°
β angle
123.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2S2I
Ga
4.00 · 40.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.6895
eV/atom
Corrected total energy
-38.6222
eV
Raw total energy
-35.9683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1593_spg109

Decomposition

GaS Ga2S3 GaI3

Computed at

2022-02-12 00:53:30.235192

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: agm003395486).

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 agm003395486
data_agm003395486
_cell_length_a     8.04212
_cell_length_b     8.04212
_cell_length_c     7.33457
_cell_angle_alpha  123.24594
_cell_angle_beta   123.24594
_cell_angle_gamma  90.00000
_cell_volume       299.59604
_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 0.41387 0.60623 0.82775 1.00000
  Ga2 Ga 0.47152 0.16387 0.32775 1.00000
  Ga3 Ga 0.85623 0.16387 0.32775 1.00000
  Ga4 Ga 0.41387 0.22152 0.82775 1.00000
  S1 S 0.65956 0.93361 0.31912 1.00000
  S2 S 0.63551 0.40956 0.81912 1.00000
  S3 S 0.18361 0.40956 0.81912 1.00000
  S4 S 0.65956 0.38551 0.31912 1.00000
  I1 I 0.03378 0.03378 0.06756 1.00000
  I2 I 0.28378 0.78378 0.56756 1.00000
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