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Bi2Se

Alexandria ALEX

Alex-ID: agm005246496 · Space group: Cmce (#64)

Basic Information

Formula
Bi2Se
Alex-ID
agm005246496
Elements
2
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
365.27
ų
Cell a
7.5662
Å
Cell b
7.5662
Å
Cell c
12.0644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Se
Bi
8.00 · 66.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-45.9577
eV
Raw total energy
-45.9577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
4.8723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2996_spg14

Decomposition

Bi2Se3 Bi

Computed at

2023-05-06 04:57:33.066783

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: agm005246496).

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 agm005246496
data_agm005246496
_cell_length_a     7.56625
_cell_length_b     7.56625
_cell_length_c     12.06445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.07077
_cell_volume       365.27365
_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 0.00800 0.99200 0.86395 1.00000
  Bi2 Bi 0.49200 0.50800 0.36395 1.00000
  Bi3 Bi 0.99200 0.00800 0.13605 1.00000
  Bi4 Bi 0.50800 0.49200 0.63605 1.00000
  Bi5 Bi 0.32940 0.67060 0.87454 1.00000
  Bi6 Bi 0.17060 0.82940 0.37454 1.00000
  Bi7 Bi 0.67060 0.32940 0.12546 1.00000
  Bi8 Bi 0.82940 0.17060 0.62546 1.00000
  Se1 Se 0.83406 0.16594 0.39451 1.00000
  Se2 Se 0.66594 0.33406 0.89451 1.00000
  Se3 Se 0.16594 0.83406 0.60549 1.00000
  Se4 Se 0.33406 0.66594 0.10549 1.00000
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