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CsBiSbI6

Alexandria ALEX

Alex-ID: agm005100124 · Space group: C2 (#5)

Basic Information

Formula
CsBiSbI6
Alex-ID
agm005100124
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
503.00
ų
Cell a
8.1173
Å
Cell b
8.6874
Å
Cell c
8.4690
Å
α angle
94.10
°
β angle
92.16
°
γ angle
57.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBiSbI6
Cs
1.00 · 11.1%
Bi
1.00 · 11.1%
Sb
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.5600
eV/atom
Corrected total energy
-23.2006
eV
Raw total energy
-23.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Sb2I9 BiI3 Sb

Computed at

2022-12-18 18:05:08.506403

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: agm005100124).

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 agm005100124
data_agm005100124
_cell_length_a     8.11734
_cell_length_b     8.68740
_cell_length_c     8.46904
_cell_angle_alpha  94.09714
_cell_angle_beta   92.16089
_cell_angle_gamma  57.60718
_cell_volume       503.00420
_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
  Cs1 Cs 0.00403 0.99788 0.99992 1.00000
  Bi1 Bi 0.34561 0.32727 0.49996 1.00000
  Sb1 Sb 0.65459 0.67266 0.49994 1.00000
  I1 I 0.99569 0.37445 0.28160 1.00000
  I2 I 0.37088 0.99398 0.70007 1.00000
  I3 I 0.63088 0.36488 0.71003 1.00000
  I4 I 0.99505 0.63013 0.71841 1.00000
  I5 I 0.37138 0.63500 0.29977 1.00000
  I6 I 0.63164 0.00379 0.29020 1.00000
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