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InSi5

Alexandria ALEX

Alex-ID: agm005463741 · Space group: Cm (#8)

Basic Information

Formula
InSi5
Alex-ID
agm005463741
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.03
ų
Cell a
5.4098
Å
Cell b
5.4098
Å
Cell c
6.1744
Å
α angle
85.20
°
β angle
85.20
°
γ angle
36.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSi5
In
1.00 · 16.7%
Si
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4343
eV/atom
Formation energy
0.4343
eV/atom
Corrected total energy
-27.2787
eV
Raw total energy
-27.2787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_39_spg8

Decomposition

Si In

Computed at

2023-03-21 22:44:29.370659

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: agm005463741).

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 agm005463741
data_agm005463741
_cell_length_a     5.40978
_cell_length_b     5.40978
_cell_length_c     6.17438
_cell_angle_alpha  85.20241
_cell_angle_beta   85.20241
_cell_angle_gamma  36.09188
_cell_volume       106.03327
_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 0.04276 0.04276 0.99298 1.00000
  Si1 Si 0.68342 0.68342 0.50677 1.00000
  Si2 Si 0.36823 0.36823 0.31443 1.00000
  Si3 Si 0.31593 0.31593 0.71966 1.00000
  Si4 Si 0.99731 0.99731 0.53618 1.00000
  Si5 Si 0.75902 0.75902 0.09665 1.00000
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