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Cs3(BiPb)4

Alexandria ALEX

Alex-ID: agm003379802 · Space group: Immm (#71)

Basic Information

Formula
Cs3(BiPb)4
Alex-ID
agm003379802
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
504.44
ų
Cell a
5.8097
Å
Cell b
5.2498
Å
Cell c
16.9899
Å
α angle
81.23
°
β angle
80.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(BiPb)4
Cs
3.00 · 27.3%
Bi
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.2115
eV/atom
Corrected total energy
-35.2535
eV
Raw total energy
-35.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

CsBiPb Cs(BiPb)2

Computed at

2022-02-09 02:08:58.502383

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: agm003379802).

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 agm003379802
data_agm003379802
_cell_length_a     5.80970
_cell_length_b     5.24984
_cell_length_c     16.98992
_cell_angle_alpha  81.22847
_cell_angle_beta   80.17180
_cell_angle_gamma  89.99528
_cell_volume       504.43639
_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 0.14661 0.64672 0.70661 1.00000
  Cs2 Cs 0.85341 0.35330 0.29339 1.00000
  Cs3 Cs 0.00001 0.00001 1.00000 1.00000
  Bi1 Bi 0.54857 0.54852 0.90310 1.00000
  Bi2 Bi 0.45146 0.45151 0.09690 1.00000
  Bi3 Bi 0.30378 0.80382 0.39187 1.00000
  Bi4 Bi 0.69625 0.19620 0.60813 1.00000
  Pb1 Pb 0.59847 0.09728 0.80463 1.00000
  Pb2 Pb 0.24719 0.24707 0.50598 1.00000
  Pb3 Pb 0.75284 0.75296 0.49403 1.00000
  Pb4 Pb 0.40155 0.90275 0.19537 1.00000
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