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In3Sb4

Alexandria ALEX

Alex-ID: agm005485449 · Space group: I4/mmm (#139)

Basic Information

Formula
In3Sb4
Alex-ID
agm005485449
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.17
ų
Cell a
13.7993
Å
Cell b
13.7993
Å
Cell c
13.7993
Å
α angle
163.85
°
β angle
163.85
°
γ angle
22.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Sb4
In
3.00 · 42.9%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
0.1061
eV/atom
Corrected total energy
-24.0561
eV
Raw total energy
-24.0561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

InSb Sb

Computed at

2023-03-17 23:35:06.163838

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: agm005485449).

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 agm005485449
data_agm005485449
_cell_length_a     13.79934
_cell_length_b     13.79934
_cell_length_c     13.79934
_cell_angle_alpha  163.85379
_cell_angle_beta   163.85379
_cell_angle_gamma  22.91105
_cell_volume       203.16838
_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
  In2 In 0.71078 0.71078 0.00000 1.00000
  In3 In 0.28922 0.28922 0.00000 1.00000
  Sb1 Sb 0.86390 0.86390 0.00000 1.00000
  Sb2 Sb 0.13610 0.13610 0.00000 1.00000
  Sb3 Sb 0.58175 0.58175 0.00000 1.00000
  Sb4 Sb 0.41825 0.41825 0.00000 1.00000
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