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InSb2

Alexandria ALEX

Alex-ID: agm005437213 · Space group: Cmcm (#63)

Basic Information

Formula
InSb2
Alex-ID
agm005437213
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
179.57
ų
Cell a
9.8300
Å
Cell b
9.8300
Å
Cell c
4.0532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSb2
In
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1807
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-21.3600
eV
Raw total energy
-21.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_25_spg63

Decomposition

InSb Sb

Computed at

2023-03-21 06:40:10.333978

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: agm005437213).

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 agm005437213
data_agm005437213
_cell_length_a     9.82996
_cell_length_b     9.82996
_cell_length_c     4.05325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.71046
_cell_volume       179.57012
_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 0.11368 0.88632 0.75000 1.00000
  In2 In 0.88632 0.11368 0.25000 1.00000
  Sb1 Sb 0.44425 0.55575 0.75000 1.00000
  Sb2 Sb 0.55575 0.44425 0.25000 1.00000
  Sb3 Sb 0.73817 0.26183 0.75000 1.00000
  Sb4 Sb 0.26183 0.73817 0.25000 1.00000
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