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CsSnBi2

Alexandria ALEX

Alex-ID: agm005750049 · Space group: C2/c (#15)

Basic Information

Formula
CsSnBi2
Alex-ID
agm005750049
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.84
ų
Cell a
7.3055
Å
Cell b
7.1310
Å
Cell c
7.9152
Å
α angle
101.04
°
β angle
117.48
°
γ angle
65.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnBi2
Cs
2.00 · 25.0%
Sn
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.2042
eV/atom
Corrected total energy
-26.8756
eV
Raw total energy
-26.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
3.0546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1087_spg15

Decomposition

Cs4Sn23 CsBi2 Bi

Computed at

2023-07-13 13:47:29.218233

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: agm005750049).

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 agm005750049
data_agm005750049
_cell_length_a     7.30553
_cell_length_b     7.13102
_cell_length_c     7.91518
_cell_angle_alpha  101.03958
_cell_angle_beta   117.48319
_cell_angle_gamma  65.48486
_cell_volume       332.83588
_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 0.11537 0.25000 0.73074 1.00000
  Cs2 Cs 0.88463 0.75000 0.26926 1.00000
  Sn1 Sn 0.75288 0.25000 0.00577 1.00000
  Sn2 Sn 0.24712 0.75000 0.99423 1.00000
  Bi1 Bi 0.72871 0.88506 0.71745 1.00000
  Bi2 Bi 0.48874 0.61494 0.71745 1.00000
  Bi3 Bi 0.27129 0.11494 0.28255 1.00000
  Bi4 Bi 0.51126 0.38506 0.28255 1.00000
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