Navigation

HEAS Data Platform · Materials Science Database

BiSbI

Alexandria ALEX

Alex-ID: agm005678544 · Space group: C2/m (#12)

Basic Information

Formula
BiSbI
Alex-ID
agm005678544
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.54
ų
Cell a
4.6726
Å
Cell b
4.6969
Å
Cell c
20.2244
Å
α angle
125.88
°
β angle
83.24
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSbI
Bi
2.00 · 33.3%
Sb
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.1398
eV/atom
Corrected total energy
-19.9455
eV
Raw total energy
-19.9455
eV

Electronic Structure

Indirect band gap
0.7433
eV
Direct band gap
1.0546
eV
DOS at Fermi level
-0.1721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9917_spg166

Decomposition

BiSb Sb BiI3

Computed at

2023-06-18 09:16:02.194264

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: agm005678544).

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 agm005678544
data_agm005678544
_cell_length_a     4.67256
_cell_length_b     4.69688
_cell_length_c     20.22435
_cell_angle_alpha  125.88289
_cell_angle_beta   83.23532
_cell_angle_gamma  60.46349
_cell_volume       255.54407
_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 0.91482 0.41086 0.92851 1.00000
  Bi2 Bi 0.57518 0.49819 0.50339 1.00000
  Sb1 Sb 0.49771 0.35238 0.82133 1.00000
  Sb2 Sb 0.99230 0.55667 0.61057 1.00000
  I1 I 0.24215 0.60232 0.07509 1.00000
  I2 I 0.24782 0.30681 0.35681 1.00000
Get direct link