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Cs3(BiPb2)2

Alexandria ALEX

Alex-ID: agm005672793 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(BiPb2)2
Alex-ID
agm005672793
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.19
ų
Cell a
5.0237
Å
Cell b
7.8653
Å
Cell c
11.9609
Å
α angle
72.73
°
β angle
77.88
°
γ angle
71.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(BiPb2)2
Cs
3.00 · 33.3%
Bi
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-26.9665
eV
Raw total energy
-26.9665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

CsBi CsBiPb Cs4Pb9

Computed at

2023-06-26 22:36:10.799214

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: agm005672793).

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 agm005672793
data_agm005672793
_cell_length_a     5.02370
_cell_length_b     7.86529
_cell_length_c     11.96094
_cell_angle_alpha  72.72956
_cell_angle_beta   77.87739
_cell_angle_gamma  71.37585
_cell_volume       424.19056
_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 0.39396 0.52808 0.68401 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.60604 0.47192 0.31599 1.00000
  Bi1 Bi 0.32712 0.04624 0.29951 1.00000
  Bi2 Bi 0.67288 0.95376 0.70049 1.00000
  Pb1 Pb 0.26638 0.40806 0.05918 1.00000
  Pb2 Pb 0.73362 0.59194 0.94082 1.00000
  Pb3 Pb 0.14909 0.14944 0.55238 1.00000
  Pb4 Pb 0.85091 0.85056 0.44762 1.00000
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