Navigation

HEAS Data Platform · Materials Science Database

InSb4

Alexandria ALEX

Alex-ID: agm005408724 · Space group: I4/m (#87)

Basic Information

Formula
InSb4
Alex-ID
agm005408724
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
144.25
ų
Cell a
6.2591
Å
Cell b
6.2591
Å
Cell c
6.2591
Å
α angle
96.26
°
β angle
96.26
°
γ angle
141.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSb4
In
1.00 · 20.0%
Sb
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
0.1663
eV/atom
Corrected total energy
-18.4278
eV
Raw total energy
-18.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_290_spg87

Decomposition

InSb Sb

Computed at

2023-03-17 16:05:18.499974

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: agm005408724).

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 agm005408724
data_agm005408724
_cell_length_a     6.25911
_cell_length_b     6.25911
_cell_length_c     6.25911
_cell_angle_alpha  96.25619
_cell_angle_beta   96.25619
_cell_angle_gamma  141.44879
_cell_volume       144.25158
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83656 0.35509 0.19165 1.00000
  Sb2 Sb 0.35509 0.16344 0.51853 1.00000
  Sb3 Sb 0.16344 0.64491 0.80835 1.00000
  Sb4 Sb 0.64491 0.83656 0.48147 1.00000
Get direct link