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InAs2

Alexandria ALEX

Alex-ID: agm005458286 · Space group: I4/mcm (#140)

Basic Information

Formula
InAs2
Alex-ID
agm005458286
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
135.87
ų
Cell a
5.7154
Å
Cell b
5.7154
Å
Cell c
5.7154
Å
α angle
117.92
°
β angle
117.92
°
γ angle
93.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAs2
In
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2797
eV/atom
Formation energy
0.1294
eV/atom
Corrected total energy
-23.3612
eV
Raw total energy
-23.3612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0707
eV
DOS at Fermi level
3.1361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_61_spg140

Decomposition

InAs As

Computed at

2023-03-18 05:24:08.757603

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: agm005458286).

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 agm005458286
data_agm005458286
_cell_length_a     5.71543
_cell_length_b     5.71543
_cell_length_c     5.71543
_cell_angle_alpha  117.92216
_cell_angle_beta   117.92216
_cell_angle_gamma  93.63826
_cell_volume       135.86738
_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 0.75000 0.75000 0.00000 1.00000
  In2 In 0.25000 0.25000 0.00000 1.00000
  As1 As 0.34906 0.15094 0.50000 1.00000
  As2 As 0.65094 0.84906 0.50000 1.00000
  As3 As 0.15094 0.65094 0.80189 1.00000
  As4 As 0.84906 0.34906 0.19811 1.00000
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