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Bi6Te

Alexandria ALEX

Alex-ID: agm005405211 · Space group: Im-3m (#229)

Basic Information

Formula
Bi6Te
Alex-ID
agm005405211
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
329.80
ų
Cell a
7.5386
Å
Cell b
7.5386
Å
Cell c
7.5386
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi6Te
Bi
6.00 · 85.7%
Te
1.00 · 14.3%

Energy & Stability

Energy above hull
0.4488
eV/atom
Formation energy
0.3906
eV/atom
Corrected total energy
-23.6935
eV
Raw total energy
-23.6935
eV

Electronic Structure

Indirect band gap
0.0379
eV
Direct band gap
0.2257
eV
DOS at Fermi level
3.8254
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Bi4Te3 Bi

Computed at

2022-12-15 20:02:27.545578

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: agm005405211).

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 agm005405211
data_agm005405211
_cell_length_a     7.53860
_cell_length_b     7.53860
_cell_length_c     7.53860
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       329.79993
_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 0.25000 0.75000 0.50000 1.00000
  Bi2 Bi 0.50000 0.75000 0.25000 1.00000
  Bi3 Bi 0.25000 0.50000 0.75000 1.00000
  Bi4 Bi 0.75000 0.25000 0.50000 1.00000
  Bi5 Bi 0.50000 0.25000 0.75000 1.00000
  Bi6 Bi 0.75000 0.50000 0.25000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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