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InSnCl3

Alexandria ALEX

Alex-ID: agm013355211 · Space group: P1 (#1)

Basic Information

Formula
InSnCl3
Alex-ID
agm013355211
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
353.10
ų
Cell a
5.6991
Å
Cell b
7.4339
Å
Cell c
8.3578
Å
α angle
90.43
°
β angle
86.57
°
γ angle
92.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSnCl3
In
2.00 · 20.0%
Sn
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.2767
eV/atom
Corrected total energy
-33.8353
eV
Raw total energy
-33.8353
eV

Electronic Structure

Indirect band gap
2.5144
eV
Direct band gap
2.5144
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_71_spg59

Decomposition

InSnCl3

Computed at

2024-10-03 14:11:52.993999

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: agm013355211).

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 agm013355211
data_agm013355211
_cell_length_a     5.69907
_cell_length_b     7.43387
_cell_length_c     8.35781
_cell_angle_alpha  90.43472
_cell_angle_beta   86.57096
_cell_angle_gamma  92.55460
_cell_volume       353.09897
_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 0.66246 0.64283 0.94221 1.00000
  In2 In 0.64868 0.14200 0.26522 1.00000
  Sn1 Sn 0.22983 0.70636 0.37029 1.00000
  Sn2 Sn 0.24274 0.20629 0.83956 1.00000
  Cl1 Cl 0.28660 0.39389 0.11970 1.00000
  Cl2 Cl 0.28657 0.52479 0.70602 1.00000
  Cl3 Cl 0.77881 0.21496 0.87741 1.00000
  Cl4 Cl 0.69895 0.71606 0.33708 1.00000
  Cl5 Cl 0.27407 0.89215 0.09437 1.00000
  Cl6 Cl 0.23730 0.02906 0.50546 1.00000
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