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In2Sb3

Alexandria ALEX

Alex-ID: agm005506539 · Space group: Fdd2 (#43)

Basic Information

Formula
In2Sb3
Alex-ID
agm005506539
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
299.24
ų
Cell a
9.2049
Å
Cell b
8.0103
Å
Cell c
6.8285
Å
α angle
76.22
°
β angle
57.69
°
γ angle
46.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sb3
In
4.00 · 40.0%
Sb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
0.1094
eV/atom
Corrected total energy
-34.7185
eV
Raw total energy
-34.7185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0664
eV
DOS at Fermi level
5.7501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_509_spg43

Decomposition

InSb Sb

Computed at

2023-03-20 06:47:47.649006

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: agm005506539).

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 agm005506539
data_agm005506539
_cell_length_a     9.20494
_cell_length_b     8.01027
_cell_length_c     6.82845
_cell_angle_alpha  76.21793
_cell_angle_beta   57.68907
_cell_angle_gamma  46.09299
_cell_volume       299.23878
_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 0.38371 0.50831 0.30504 1.00000
  In2 In 0.80293 0.30504 0.50831 1.00000
  In3 In 0.74169 0.86629 0.44707 1.00000
  In4 In 0.94496 0.44707 0.86629 1.00000
  Sb1 Sb 0.35706 0.33997 0.79364 1.00000
  Sb2 Sb 0.50933 0.79364 0.33997 1.00000
  Sb3 Sb 0.91003 0.89294 0.74067 1.00000
  Sb4 Sb 0.45636 0.74067 0.89294 1.00000
  Sb5 Sb 0.94696 0.05304 0.05304 1.00000
  Sb6 Sb 0.19696 0.30304 0.30304 1.00000
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