Navigation

HEAS Data Platform · Materials Science Database

SiSb8

Alexandria ALEX

Alex-ID: agm005504088 · Space group: I4/mmm (#139)

Basic Information

Formula
SiSb8
Alex-ID
agm005504088
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.22
ų
Cell a
8.4947
Å
Cell b
8.4947
Å
Cell c
8.4947
Å
α angle
92.76
°
β angle
92.76
°
γ angle
154.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSb8
Si
1.00 · 11.1%
Sb
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2656
eV/atom
Formation energy
0.2656
eV/atom
Corrected total energy
-36.0118
eV
Raw total energy
-36.0118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Sb Si

Computed at

2023-03-19 15:30:40.952844

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: agm005504088).

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 agm005504088
data_agm005504088
_cell_length_a     8.49474
_cell_length_b     8.49474
_cell_length_c     8.49474
_cell_angle_alpha  92.76370
_cell_angle_beta   92.76370
_cell_angle_gamma  154.63084
_cell_volume       256.22281
_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
  Sb1 Sb 0.63262 0.36738 0.00000 1.00000
  Sb2 Sb 0.36738 0.63262 0.00000 1.00000
  Sb3 Sb 0.00000 0.65170 0.65170 1.00000
  Sb4 Sb 0.36738 0.36738 0.73476 1.00000
  Sb5 Sb 0.65170 0.00000 0.65170 1.00000
  Sb6 Sb 0.63262 0.63262 0.26524 1.00000
  Sb7 Sb 0.00000 0.34830 0.34830 1.00000
  Sb8 Sb 0.34830 0.00000 0.34830 1.00000
Get direct link