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Bi(SeI2)6

Alexandria ALEX

Alex-ID: agm006111286 · Space group: R-3 (#148)

Basic Information

Formula
Bi(SeI2)6
Alex-ID
agm006111286
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
957.99
ų
Cell a
13.5267
Å
Cell b
13.5267
Å
Cell c
13.5266
Å
α angle
40.91
°
β angle
40.91
°
γ angle
40.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(SeI2)6
Bi
1.00 · 5.3%
Se
6.00 · 31.6%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-42.8282
eV
Raw total energy
-42.8282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_315_spg148

Decomposition

SeI3 Se BiI3

Computed at

2023-09-04 05:38:26.757401

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: agm006111286).

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 agm006111286
data_agm006111286
_cell_length_a     13.52666
_cell_length_b     13.52668
_cell_length_c     13.52665
_cell_angle_alpha  40.90831
_cell_angle_beta   40.90832
_cell_angle_gamma  40.90831
_cell_volume       957.98668
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.12415 0.18885 0.42693 1.00000
  Se2 Se 0.81115 0.57307 0.87585 1.00000
  Se3 Se 0.57307 0.87585 0.81115 1.00000
  Se4 Se 0.87585 0.81115 0.57307 1.00000
  Se5 Se 0.18885 0.42693 0.12415 1.00000
  Se6 Se 0.42693 0.12415 0.18885 1.00000
  I1 I 0.48393 0.15727 0.77173 1.00000
  I2 I 0.15727 0.77173 0.48393 1.00000
  I3 I 0.77173 0.48393 0.15727 1.00000
  I4 I 0.51607 0.84273 0.22827 1.00000
  I5 I 0.84273 0.22827 0.51607 1.00000
  I6 I 0.22827 0.51607 0.84273 1.00000
  I7 I 0.24090 0.93022 0.69154 1.00000
  I8 I 0.30846 0.75910 0.06978 1.00000
  I9 I 0.06978 0.30846 0.75910 1.00000
  I10 I 0.75910 0.06978 0.30846 1.00000
  I11 I 0.69154 0.24090 0.93022 1.00000
  I12 I 0.93022 0.69154 0.24090 1.00000
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