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Bi3SI7

Alexandria ALEX

Alex-ID: agm005961340 · Space group: P3m1 (#156)

Basic Information

Formula
Bi3SI7
Alex-ID
agm005961340
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
510.64
ų
Cell a
7.7387
Å
Cell b
8.7289
Å
Cell c
8.7289
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3SI7
Bi
3.00 · 27.3%
S
1.00 · 9.1%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-0.4979
eV/atom
Corrected total energy
-32.0983
eV
Raw total energy
-31.4348
eV

Electronic Structure

Indirect band gap
1.8430
eV
Direct band gap
1.8856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_126_spg156

Decomposition

BiSI BiI3

Computed at

2023-08-12 21:52:44.547897

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: agm005961340).

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 agm005961340
data_agm005961340
_cell_length_a     7.73873
_cell_length_b     8.72885
_cell_length_c     8.72885
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00000
_cell_volume       510.63997
_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 0.77206 0.49098 0.50902 1.00000
  Bi2 Bi 0.77206 0.49098 0.98196 1.00000
  Bi3 Bi 0.77206 0.01804 0.50902 1.00000
  S1 S 0.59673 0.33333 0.66667 1.00000
  I1 I 0.01841 0.16682 0.83318 1.00000
  I2 I 0.01842 0.16682 0.33364 1.00000
  I3 I 0.02054 0.66667 0.33333 1.00000
  I4 I 0.54213 0.83416 0.16584 1.00000
  I5 I 0.54213 0.33168 0.16584 1.00000
  I6 I 0.54213 0.83416 0.66832 1.00000
  I7 I 0.01841 0.66636 0.83318 1.00000
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