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InSi4

Alexandria ALEX

Alex-ID: agm005528107 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
InSi4
Alex-ID
agm005528107
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
359.67
ų
Cell a
7.7596
Å
Cell b
7.7596
Å
Cell c
7.7596
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSi4
Si
16.00 · 80.0%
In
4.00 · 20.0%

Energy & Stability

Energy above hull
0.5194
eV/atom
Formation energy
0.5194
eV/atom
Corrected total energy
-87.4592
eV
Raw total energy
-87.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_41_spg217

Decomposition

Si In

Computed at

2023-10-30 00:54:15

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: agm005528107).

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 agm005528107
data_agm005528107
_cell_length_a     7.75964
_cell_length_b     7.75964
_cell_length_c     7.75964
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       359.66959
_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 0.21393 0.21393 0.21393 1.00000
  Si2 Si 0.00000 0.00000 0.78607 1.00000
  Si3 Si 0.00000 0.78607 0.00000 1.00000
  Si4 Si 0.78607 0.00000 0.00000 1.00000
  Si5 Si 1.00000 0.34358 0.34358 1.00000
  Si6 Si 0.00000 0.65642 0.65642 1.00000
  Si7 Si 0.34358 1.00000 0.34358 1.00000
  Si8 Si 0.65642 0.00000 0.65642 1.00000
  Si9 Si 0.34358 0.34358 1.00000 1.00000
  Si10 Si 0.65642 0.65642 0.00000 1.00000
  Si11 Si 0.50000 0.25404 0.75404 1.00000
  Si12 Si 0.50000 0.74596 0.24596 1.00000
  Si13 Si 0.75404 0.50000 0.25404 1.00000
  Si14 Si 0.24596 0.50000 0.74596 1.00000
  Si15 Si 0.25404 0.75404 0.50000 1.00000
  Si16 Si 0.74596 0.24596 0.50000 1.00000
  In1 In 0.56596 0.56596 0.56596 1.00000
  In2 In 1.00000 1.00000 0.43404 1.00000
  In3 In 1.00000 0.43404 1.00000 1.00000
  In4 In 0.43404 0.00000 0.00000 1.00000
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