Navigation

HEAS Data Platform · Materials Science Database

InSi3

Alexandria ALEX

Alex-ID: agm005495272 · Space group: Cmcm (#63)

Basic Information

Formula
InSi3
Alex-ID
agm005495272
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
181.22
ų
Cell a
6.9649
Å
Cell b
6.9649
Å
Cell c
3.8157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSi3
In
2.00 · 25.0%
Si
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2977
eV/atom
Formation energy
0.2977
eV/atom
Corrected total energy
-35.6954
eV
Raw total energy
-35.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0781
eV
DOS at Fermi level
2.9761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1560_spg63

Decomposition

Si In

Computed at

2023-03-19 04:09:27.291848

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: agm005495272).

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 agm005495272
data_agm005495272
_cell_length_a     6.96490
_cell_length_b     6.96490
_cell_length_c     3.81569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.74319
_cell_volume       181.22448
_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 0.39127 0.60873 0.25000 1.00000
  In2 In 0.60873 0.39127 0.75000 1.00000
  Si1 Si 0.06402 0.93598 0.75000 1.00000
  Si2 Si 0.93598 0.06402 0.25000 1.00000
  Si3 Si 0.06442 0.59443 0.75000 1.00000
  Si4 Si 0.93558 0.40557 0.25000 1.00000
  Si5 Si 0.40557 0.93558 0.75000 1.00000
  Si6 Si 0.59443 0.06442 0.25000 1.00000
Get direct link