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InSiCl

Alexandria ALEX

Alex-ID: agm002020896 · Space group: Cm (#8)

Basic Information

Formula
InSiCl
Alex-ID
agm002020896
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
185.83
ų
Cell a
3.7919
Å
Cell b
6.3257
Å
Cell c
8.6360
Å
α angle
108.90
°
β angle
90.31
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiCl
Si
2.00 · 33.3%
Cl
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.5052
eV/atom
Corrected total energy
-21.9240
eV
Raw total energy
-21.9240
eV

Electronic Structure

Indirect band gap
0.9027
eV
Direct band gap
1.2762
eV
DOS at Fermi level
-0.0190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6953_spg8

Decomposition

Si InCl

Computed at

2021-11-15 08:56:14

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: agm002020896).

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 agm002020896
data_agm002020896
_cell_length_a     3.79195
_cell_length_b     6.32574
_cell_length_c     8.63596
_cell_angle_alpha  108.89652
_cell_angle_beta   90.30964
_cell_angle_gamma  107.38686
_cell_volume       185.82906
_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
  Si1 Si 0.32965 0.95128 0.63456 1.00000
  Si2 Si 0.93653 0.16257 0.76284 1.00000
  Cl1 Cl 0.72374 0.73384 0.96889 1.00000
  Cl2 Cl 0.26413 0.82692 0.37300 1.00000
  In1 In 0.14231 0.57517 0.72831 1.00000
  In2 In 0.50403 0.28190 0.06794 1.00000
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