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GaSeI3

Alexandria ALEX

Alex-ID: agm005774133 · Space group: C2/c (#15)

Basic Information

Formula
GaSeI3
Alex-ID
agm005774133
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,044.17
ų
Cell a
16.3562
Å
Cell b
8.3021
Å
Cell c
8.3021
Å
α angle
111.60
°
β angle
92.82
°
γ angle
92.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaSeI3
Ga
4.00 · 20.0%
Se
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.2742
eV/atom
Corrected total energy
-50.1648
eV
Raw total energy
-50.1648
eV

Electronic Structure

Indirect band gap
0.7232
eV
Direct band gap
0.7275
eV
DOS at Fermi level
-0.4638
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_7791_spg15

Decomposition

GaI3 Se

Computed at

2023-07-07 19:02:02.378312

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: agm005774133).

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 agm005774133
data_agm005774133
_cell_length_a     16.35616
_cell_length_b     8.30212
_cell_length_c     8.30211
_cell_angle_alpha  111.60052
_cell_angle_beta   92.81748
_cell_angle_gamma  92.81714
_cell_volume       1044.16526
_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 0.75000 0.85931 0.14069 1.00000
  Ga2 Ga 0.25000 0.14069 0.85931 1.00000
  Ga3 Ga 0.75000 0.12665 0.87335 1.00000
  Ga4 Ga 0.25000 0.87335 0.12665 1.00000
  Se1 Se 0.96747 0.37054 0.45985 1.00000
  Se2 Se 0.53253 0.54015 0.62946 1.00000
  Se3 Se 0.03253 0.62946 0.54015 1.00000
  Se4 Se 0.46747 0.45985 0.37054 1.00000
  I1 I 0.20005 0.19450 0.18028 1.00000
  I2 I 0.29995 0.81971 0.80550 1.00000
  I3 I 0.79995 0.80550 0.81972 1.00000
  I4 I 0.70005 0.18029 0.19450 1.00000
  I5 I 0.12766 0.12250 0.65455 1.00000
  I6 I 0.37234 0.34545 0.87750 1.00000
  I7 I 0.87234 0.87750 0.34545 1.00000
  I8 I 0.62766 0.65455 0.12250 1.00000
  I9 I 0.62798 0.10474 0.66747 1.00000
  I10 I 0.87202 0.33253 0.89526 1.00000
  I11 I 0.37202 0.89526 0.33253 1.00000
  I12 I 0.12798 0.66747 0.10474 1.00000
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