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Bi2Te3

Alexandria ALEX

Alex-ID: agm070996166 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Bi2Te3
Alex-ID
agm070996166
Elements
2
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,050.28
ų
Cell a
12.7039
Å
Cell b
12.7039
Å
Cell c
12.7039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Te3
Bi
8.00 · 40.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3984
eV/atom
Formation energy
0.1586
eV/atom
Corrected total energy
-65.5752
eV
Raw total energy
-65.5752
eV

Electronic Structure

Indirect band gap
0.9033
eV
Direct band gap
0.9033
eV
DOS at Fermi level
-0.3677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4345_spg212

Decomposition

Bi2Te3

Computed at

2024-08-07 08:38:00.031989

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: agm070996166).

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 agm070996166
data_agm070996166
_cell_length_a     12.70392
_cell_length_b     12.70392
_cell_length_c     12.70392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2050.28164
_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
  Bi1 Bi 0.54896 0.54896 0.54896 1.00000
  Bi2 Bi 0.95104 0.45104 0.04896 1.00000
  Bi3 Bi 0.45104 0.04896 0.95104 1.00000
  Bi4 Bi 0.04896 0.95104 0.45104 1.00000
  Bi5 Bi 0.79896 0.29896 0.20104 1.00000
  Bi6 Bi 0.70104 0.70104 0.70104 1.00000
  Bi7 Bi 0.29896 0.20104 0.79896 1.00000
  Bi8 Bi 0.20104 0.79896 0.29896 1.00000
  Te1 Te 0.12500 0.00992 0.24008 1.00000
  Te2 Te 0.37500 0.99008 0.74008 1.00000
  Te3 Te 0.87500 0.50992 0.25992 1.00000
  Te4 Te 0.62500 0.49008 0.75992 1.00000
  Te5 Te 0.24008 0.12500 0.00992 1.00000
  Te6 Te 0.74008 0.37500 0.99008 1.00000
  Te7 Te 0.25992 0.87500 0.50992 1.00000
  Te8 Te 0.75992 0.62500 0.49008 1.00000
  Te9 Te 0.00992 0.24008 0.12500 1.00000
  Te10 Te 0.99008 0.74008 0.37500 1.00000
  Te11 Te 0.50992 0.25992 0.87500 1.00000
  Te12 Te 0.49008 0.75992 0.62500 1.00000
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