Navigation

HEAS Data Platform · Materials Science Database

Sb8Se

Alexandria ALEX

Alex-ID: agm005501142 · Space group: I4/mmm (#139)

Basic Information

Formula
Sb8Se
Alex-ID
agm005501142
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
247.72
ų
Cell a
7.2323
Å
Cell b
7.2323
Å
Cell c
7.2323
Å
α angle
98.48
°
β angle
98.48
°
γ angle
134.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8Se
Sb
8.00 · 88.9%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3282
eV/atom
Formation energy
0.2786
eV/atom
Corrected total energy
-33.9627
eV
Raw total energy
-33.9627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Sb2Se3 Sb

Computed at

2023-03-19 15:22:28.073066

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: agm005501142).

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 agm005501142
data_agm005501142
_cell_length_a     7.23226
_cell_length_b     7.23226
_cell_length_c     7.23226
_cell_angle_alpha  98.48372
_cell_angle_beta   98.48372
_cell_angle_gamma  134.82497
_cell_volume       247.72468
_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
  Sb1 Sb 0.32535 0.67465 0.00000 1.00000
  Sb2 Sb 0.67465 0.32535 0.00000 1.00000
  Sb3 Sb 0.00000 0.31162 0.31162 1.00000
  Sb4 Sb 0.67465 0.67465 0.34930 1.00000
  Sb5 Sb 0.31162 0.00000 0.31162 1.00000
  Sb6 Sb 0.32535 0.32535 0.65070 1.00000
  Sb7 Sb 0.00000 0.68838 0.68838 1.00000
  Sb8 Sb 0.68838 0.00000 0.68838 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link