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Bi2Se2I

Alexandria ALEX

Alex-ID: agm003016271 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Bi2Se2I
Alex-ID
agm003016271
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
333.08
ų
Cell a
9.1169
Å
Cell b
9.1169
Å
Cell c
4.0073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Se2I
I
2.00 · 20.0%
Bi
4.00 · 40.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
-0.1722
eV/atom
Corrected total energy
-34.3083
eV
Raw total energy
-34.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.3309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_603_spg127

Decomposition

BiSeI Bi Bi2Se3

Computed at

2017-07-11 00:04:04

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: agm003016271).

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 agm003016271
data_agm003016271
_cell_length_a     9.11689
_cell_length_b     9.11689
_cell_length_c     4.00728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.07594
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.28549 0.78549 0.00000 1.00000
  Bi2 Bi 0.78549 0.71451 0.00000 1.00000
  Bi3 Bi 0.71451 0.21451 0.00000 1.00000
  Bi4 Bi 0.21451 0.28549 0.00000 1.00000
  Se1 Se 0.13873 0.63873 0.50000 1.00000
  Se2 Se 0.63873 0.86127 0.50000 1.00000
  Se3 Se 0.86127 0.36127 0.50000 1.00000
  Se4 Se 0.36127 0.13873 0.50000 1.00000
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