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InSi4

Alexandria ALEX

Alex-ID: agm005409195 · Space group: I4/mmm (#139)

Basic Information

Formula
InSi4
Alex-ID
agm005409195
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.39
ų
Cell a
5.4477
Å
Cell b
5.4477
Å
Cell c
5.4477
Å
α angle
130.09
°
β angle
130.09
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSi4
In
1.00 · 20.0%
Si
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2797
eV/atom
Formation energy
0.2797
eV/atom
Corrected total energy
-23.0631
eV
Raw total energy
-23.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

Si In

Computed at

2023-03-17 21:15:31.660027

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: agm005409195).

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 agm005409195
data_agm005409195
_cell_length_a     5.44775
_cell_length_b     5.44775
_cell_length_c     5.44775
_cell_angle_alpha  130.08710
_cell_angle_beta   130.08710
_cell_angle_gamma  73.26756
_cell_volume       92.38820
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Si3 Si 0.63653 0.63653 0.00000 1.00000
  Si4 Si 0.36347 0.36347 0.00000 1.00000
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