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In2As

Alexandria ALEX

Alex-ID: agm005458285 · Space group: C2/m (#12)

Basic Information

Formula
In2As
Alex-ID
agm005458285
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.53
ų
Cell a
6.3383
Å
Cell b
6.3383
Å
Cell c
7.7043
Å
α angle
71.16
°
β angle
71.16
°
γ angle
32.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2As
In
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2411
eV/atom
Formation energy
0.0908
eV/atom
Corrected total energy
-19.8329
eV
Raw total energy
-19.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
1.7071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

InAs In

Computed at

2023-03-18 06:04:55.292112

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: agm005458285).

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 agm005458285
data_agm005458285
_cell_length_a     6.33833
_cell_length_b     6.33833
_cell_length_c     7.70426
_cell_angle_alpha  71.15595
_cell_angle_beta   71.15595
_cell_angle_gamma  32.01244
_cell_volume       154.53432
_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 0.36175 0.36175 0.27650 1.00000
  In2 In 0.36073 0.36073 0.77783 1.00000
  In3 In 0.04326 0.04326 0.45625 1.00000
  In4 In 0.67882 0.67882 0.10024 1.00000
  As1 As 0.05001 0.05001 0.89014 1.00000
  As2 As 0.67210 0.67210 0.66571 1.00000
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