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In3Bi3Se8

Alexandria ALEX

Alex-ID: agm005696756 · Space group: R-3m (#166)

Basic Information

Formula
In3Bi3Se8
Alex-ID
agm005696756
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
440.04
ų
Cell a
8.4899
Å
Cell b
8.4899
Å
Cell c
8.4899
Å
α angle
60.75
°
β angle
60.75
°
γ angle
60.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Bi3Se8
In
3.00 · 21.4%
Bi
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.3904
eV/atom
Corrected total energy
-53.3427
eV
Raw total energy
-53.3427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
3.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

In2Se3 Bi2Se3 InSe

Computed at

2023-06-29 10:56:22.560161

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: agm005696756).

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 agm005696756
data_agm005696756
_cell_length_a     8.48988
_cell_length_b     8.48988
_cell_length_c     8.48988
_cell_angle_alpha  60.75156
_cell_angle_beta   60.75156
_cell_angle_gamma  60.75157
_cell_volume       440.04059
_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
  In1 In 0.38010 0.38010 0.38010 1.00000
  In2 In 0.61990 0.61990 0.61990 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75325 0.75325 0.75325 1.00000
  Se2 Se 0.22968 0.76328 0.76328 1.00000
  Se3 Se 0.76328 0.22968 0.76328 1.00000
  Se4 Se 0.76328 0.76328 0.22968 1.00000
  Se5 Se 0.24675 0.24675 0.24675 1.00000
  Se6 Se 0.77032 0.23672 0.23672 1.00000
  Se7 Se 0.23672 0.77032 0.23672 1.00000
  Se8 Se 0.23672 0.23672 0.77032 1.00000
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