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BiSI

Alexandria ALEX

Alex-ID: agm074209796 · Space group: P6_1 (#169)

Basic Information

Formula
BiSI
Alex-ID
agm074209796
Elements
3
Sites
18
Space group
P6_1 (#169)
Crystal system
hexagonal
Volume
989.46
ų
Cell a
16.4312
Å
Cell b
16.4312
Å
Cell c
4.2318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSI
Bi
6.00 · 33.3%
S
6.00 · 33.3%
I
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.6265
eV/atom
Corrected total energy
-68.6284
eV
Raw total energy
-64.6476
eV

Electronic Structure

Indirect band gap
1.7464
eV
Direct band gap
1.7464
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14662_spg1

Decomposition

BiSI

Computed at

2025-01-16 08:23:48

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: agm074209796).

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 agm074209796
data_agm074209796
_cell_length_a     16.43118
_cell_length_b     16.43118
_cell_length_c     4.23185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       989.45909
_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 0.11600 0.56329 0.27511 1.00000
  Bi2 Bi 0.43671 0.55271 0.60845 1.00000
  Bi3 Bi 0.44729 0.88400 0.94178 1.00000
  Bi4 Bi 0.88400 0.43671 0.77511 1.00000
  Bi5 Bi 0.56329 0.44729 0.10845 1.00000
  Bi6 Bi 0.55271 0.11600 0.44178 1.00000
  S1 S 0.42913 0.03536 0.93221 1.00000
  S2 S 0.96464 0.39377 0.26554 1.00000
  S3 S 0.60623 0.57087 0.59888 1.00000
  S4 S 0.57087 0.96464 0.43221 1.00000
  S5 S 0.03536 0.60623 0.76554 1.00000
  S6 S 0.39377 0.42913 0.09888 1.00000
  I1 I 0.52175 0.72537 0.09056 1.00000
  I2 I 0.27463 0.79638 0.42390 1.00000
  I3 I 0.20362 0.47825 0.75723 1.00000
  I4 I 0.47825 0.27463 0.59056 1.00000
  I5 I 0.72537 0.20362 0.92390 1.00000
  I6 I 0.79638 0.52175 0.25723 1.00000
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