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Si3Sb4

Alexandria ALEX

Alex-ID: agm005487308 · Space group: I4/mmm (#139)

Basic Information

Formula
Si3Sb4
Alex-ID
agm005487308
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
176.32
ų
Cell a
12.4701
Å
Cell b
12.4701
Å
Cell c
12.4701
Å
α angle
162.45
°
β angle
162.45
°
γ angle
24.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Sb4
Si
3.00 · 42.9%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3823
eV/atom
Formation energy
0.3823
eV/atom
Corrected total energy
-30.0824
eV
Raw total energy
-30.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.8309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Sb Si

Computed at

2023-03-18 02:22:40.917862

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: agm005487308).

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 agm005487308
data_agm005487308
_cell_length_a     12.47008
_cell_length_b     12.47008
_cell_length_c     12.47008
_cell_angle_alpha  162.44733
_cell_angle_beta   162.44733
_cell_angle_gamma  24.92228
_cell_volume       176.31783
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.71086 0.71086 0.00000 1.00000
  Si3 Si 0.28914 0.28914 0.00000 1.00000
  Sb1 Sb 0.82163 0.82163 0.00000 1.00000
  Sb2 Sb 0.17837 0.17837 0.00000 1.00000
  Sb3 Sb 0.55772 0.55772 0.00000 1.00000
  Sb4 Sb 0.44228 0.44228 0.00000 1.00000
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