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Cs2Bi2Pb5

Alexandria ALEX

Alex-ID: agm010035732 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Bi2Pb5
Alex-ID
agm010035732
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.40
ų
Cell a
8.9567
Å
Cell b
8.9567
Å
Cell c
8.7434
Å
α angle
48.73
°
β angle
48.73
°
γ angle
48.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Bi2Pb5
Cs
2.00 · 22.2%
Bi
2.00 · 22.2%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-29.1740
eV
Raw total energy
-29.1740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
4.5420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_788_spg2

Decomposition

CsBiPb Pb

Computed at

2024-03-25 04:02:09.689361

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: agm010035732).

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 agm010035732
data_agm010035732
_cell_length_a     8.95667
_cell_length_b     8.95667
_cell_length_c     8.74344
_cell_angle_alpha  48.72822
_cell_angle_beta   48.72822
_cell_angle_gamma  48.43468
_cell_volume       362.40071
_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 0.28794 0.28794 0.80164 1.00000
  Cs2 Cs 0.71206 0.71206 0.19836 1.00000
  Bi1 Bi 0.73644 0.73644 0.67376 1.00000
  Bi2 Bi 0.26356 0.26356 0.32624 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.72033 0.19395 0.23305 1.00000
  Pb3 Pb 0.19395 0.72033 0.23305 1.00000
  Pb4 Pb 0.27967 0.80605 0.76695 1.00000
  Pb5 Pb 0.80605 0.27967 0.76695 1.00000
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