Navigation

HEAS Data Platform · Materials Science Database

In2Sb2As

Alexandria ALEX

Alex-ID: agm002958047 · Space group: P4/mbm (#127)

Basic Information

Formula
In2Sb2As
Alex-ID
agm002958047
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
276.40
ų
Cell a
8.0277
Å
Cell b
8.0277
Å
Cell c
4.2890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sb2As
Sb
4.00 · 40.0%
As
2.00 · 20.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3249
eV/atom
Formation energy
0.1932
eV/atom
Corrected total energy
-34.9352
eV
Raw total energy
-34.9352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

InSb Sb InAs

Computed at

2017-06-28 03:46:11

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: agm002958047).

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 agm002958047
data_agm002958047
_cell_length_a     8.02769
_cell_length_b     8.02769
_cell_length_c     4.28904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.40226
_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
  Sb1 Sb 0.32686 0.82686 0.00000 1.00000
  Sb2 Sb 0.82686 0.67314 0.00000 1.00000
  Sb3 Sb 0.67314 0.17314 0.00000 1.00000
  Sb4 Sb 0.17314 0.32686 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  In1 In 0.13994 0.63994 0.50000 1.00000
  In2 In 0.63994 0.86006 0.50000 1.00000
  In3 In 0.86006 0.36006 0.50000 1.00000
  In4 In 0.36006 0.13994 0.50000 1.00000
Get direct link