Navigation

HEAS Data Platform · Materials Science Database

Ga3SnI5

Alexandria ALEX

Alex-ID: agm072657735 · Space group: Cm (#8)

Basic Information

Formula
Ga3SnI5
Alex-ID
agm072657735
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
366.69
ų
Cell a
4.4370
Å
Cell b
8.6762
Å
Cell c
9.9107
Å
α angle
83.88
°
β angle
89.97
°
γ angle
104.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3SnI5
Ga
3.00 · 33.3%
Sn
1.00 · 11.1%
I
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.3437
eV/atom
Corrected total energy
-23.9343
eV
Raw total energy
-23.9343
eV

Electronic Structure

Indirect band gap
1.6449
eV
Direct band gap
1.7216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1081_spg1

Decomposition

Ga2SnI6 SnI2 Ga

Computed at

2024-09-25 19:54:47.796117

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: agm072657735).

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 agm072657735
data_agm072657735
_cell_length_a     4.43696
_cell_length_b     8.67621
_cell_length_c     9.91074
_cell_angle_alpha  83.88249
_cell_angle_beta   89.96880
_cell_angle_gamma  104.75350
_cell_volume       366.69242
_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 0.95046 0.09525 0.65528 1.00000
  Ga2 Ga 0.46827 0.13246 0.43566 1.00000
  Ga3 Ga 0.27605 0.75559 0.71189 1.00000
  Sn1 Sn 0.87204 0.94514 0.08839 1.00000
  I1 I 0.72417 0.65025 0.91626 1.00000
  I2 I 0.11553 0.43288 0.60558 1.00000
  I3 I 0.02987 0.25894 0.24684 1.00000
  I4 I 0.30684 0.81216 0.29733 1.00000
  I5 I 0.45897 0.11693 0.87978 1.00000
Get direct link