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Bi2Se3

Alexandria ALEX

Alex-ID: agm003144802 · Space group: I-4m2 (#119)

Basic Information

Formula
Bi2Se3
Alex-ID
agm003144802
Elements
2
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
333.65
ų
Cell a
5.4488
Å
Cell b
5.4488
Å
Cell c
11.8803
Å
α angle
76.74
°
β angle
76.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Se3
Bi
4.00 · 40.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4082
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-36.3084
eV
Raw total energy
-36.3084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
5.5432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_405_spg119

Decomposition

Bi2Se3

Computed at

2015-10-15 21:06:26

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: agm003144802).

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 agm003144802
data_agm003144802
_cell_length_a     5.44879
_cell_length_b     5.44879
_cell_length_c     11.88032
_cell_angle_alpha  76.74296
_cell_angle_beta   76.74296
_cell_angle_gamma  90.00000
_cell_volume       333.65471
_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 0.64106 0.14106 0.71788 1.00000
  Bi2 Bi 0.85894 0.35894 0.28212 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.14572 0.88718 0.22563 1.00000
  Se2 Se 0.11282 0.85428 0.77437 1.00000
  Se3 Se 0.11282 0.37135 0.77437 1.00000
  Se4 Se 0.62865 0.88718 0.22563 1.00000
  Se5 Se 0.29623 0.29623 0.40753 1.00000
  Se6 Se 0.70377 0.70377 0.59247 1.00000
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