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InSiAs

Alexandria ALEX

Alex-ID: agm002020264 · Space group: Cmcm (#63)

Basic Information

Formula
InSiAs
Alex-ID
agm002020264
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
294.52
ų
Cell a
4.0249
Å
Cell b
19.7617
Å
Cell c
3.7029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiAs
In
4.00 · 33.3%
Si
4.00 · 33.3%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-51.2643
eV
Raw total energy
-51.2643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
2.4034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6926_spg63

Decomposition

Si InAs

Computed at

2021-11-13 07:24:43.646634

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: agm002020264).

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 agm002020264
data_agm002020264
_cell_length_a     4.02488
_cell_length_b     19.76167
_cell_length_c     3.70290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.52247
_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 0.25000 0.20787 0.49257 1.00000
  In2 In 0.75000 0.79213 0.49257 1.00000
  In3 In 0.25000 0.70787 0.99257 1.00000
  In4 In 0.75000 0.29213 0.99257 1.00000
  Si1 Si 0.25000 0.96683 0.98971 1.00000
  Si2 Si 0.75000 0.03317 0.98971 1.00000
  Si3 Si 0.25000 0.46683 0.48971 1.00000
  Si4 Si 0.75000 0.53317 0.48971 1.00000
  As1 As 0.25000 0.39122 0.98980 1.00000
  As2 As 0.75000 0.60878 0.98980 1.00000
  As3 As 0.25000 0.89122 0.48980 1.00000
  As4 As 0.75000 0.10878 0.48980 1.00000
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