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Bi2Sb2Te3

Alexandria ALEX

Alex-ID: agm003258166 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Bi2Sb2Te3
Alex-ID
agm003258166
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.45
ų
Cell a
14.2725
Å
Cell b
14.2725
Å
Cell c
14.2725
Å
α angle
17.89
°
β angle
17.89
°
γ angle
17.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Sb2Te3
Sb
2.00 · 28.6%
Te
3.00 · 42.9%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.0961
eV/atom
Corrected total energy
-26.1044
eV
Raw total energy
-26.1044
eV

Electronic Structure

Indirect band gap
0.2361
eV
Direct band gap
0.3111
eV
DOS at Fermi level
0.4658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

Sb Bi2Te3

Computed at

2021-12-07 07:38:47

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: agm003258166).

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 agm003258166
data_agm003258166
_cell_length_a     14.27253
_cell_length_b     14.27253
_cell_length_c     14.27253
_cell_angle_alpha  17.88677
_cell_angle_beta   17.88677
_cell_angle_gamma  17.88677
_cell_volume       239.44697
_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 0.71262 0.71262 0.71262 1.00000
  Sb2 Sb 0.28738 0.28738 0.28738 1.00000
  Te1 Te 0.58114 0.58114 0.58114 1.00000
  Te2 Te 0.41886 0.41886 0.41886 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.85353 0.85353 0.85353 1.00000
  Bi2 Bi 0.14647 0.14647 0.14647 1.00000
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