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Cs3(Bi2Pb)2

Alexandria ALEX

Alex-ID: agm005643249 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(Bi2Pb)2
Alex-ID
agm005643249
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.93
ų
Cell a
5.4332
Å
Cell b
7.5651
Å
Cell c
10.8441
Å
α angle
79.55
°
β angle
89.93
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Bi2Pb)2
Cs
3.00 · 33.3%
Bi
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.2839
eV/atom
Corrected total energy
-28.0647
eV
Raw total energy
-28.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_34_spg12

Decomposition

CsBiPb CsBi2

Computed at

2023-06-26 22:33:49.001570

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: agm005643249).

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 agm005643249
data_agm005643249
_cell_length_a     5.43324
_cell_length_b     7.56510
_cell_length_c     10.84412
_cell_angle_alpha  79.54687
_cell_angle_beta   89.92596
_cell_angle_gamma  68.89621
_cell_volume       407.93185
_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 0.60052 0.79886 0.70945 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.39948 0.20114 0.29055 1.00000
  Bi1 Bi 0.72883 0.54202 0.06790 1.00000
  Bi2 Bi 0.27117 0.45798 0.93210 1.00000
  Bi3 Bi 0.90165 0.19703 0.56883 1.00000
  Bi4 Bi 0.09835 0.80297 0.43117 1.00000
  Pb1 Pb 0.70202 0.59623 0.35996 1.00000
  Pb2 Pb 0.29798 0.40377 0.64004 1.00000
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