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CsBi2(PtPb)2

Alexandria ALEX

Alex-ID: agm023554332 · Space group: R-3m (#166)

Basic Information

Formula
CsBi2(PtPb)2
Alex-ID
agm023554332
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.84
ų
Cell a
13.3325
Å
Cell b
13.3325
Å
Cell c
13.3325
Å
α angle
19.54
°
β angle
19.54
°
γ angle
19.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBi2(PtPb)2
Cs
1.00 · 14.3%
Bi
2.00 · 28.6%
Pt
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.2306
eV/atom
Corrected total energy
-29.8250
eV
Raw total energy
-29.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

CsBiPb BiPt3Pb2 CsBi2

Computed at

2025-06-11 11:53:15

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: agm023554332).

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 agm023554332
data_agm023554332
_cell_length_a     13.33254
_cell_length_b     13.33254
_cell_length_c     13.33254
_cell_angle_alpha  19.54082
_cell_angle_beta   19.54082
_cell_angle_gamma  19.54082
_cell_volume       231.84280
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.25894 0.25894 0.25894 1.00000
  Bi2 Bi 0.74106 0.74106 0.74106 1.00000
  Pt1 Pt 0.43038 0.43038 0.43038 1.00000
  Pt2 Pt 0.56962 0.56962 0.56962 1.00000
  Pb1 Pb 0.86780 0.86780 0.86780 1.00000
  Pb2 Pb 0.13220 0.13220 0.13220 1.00000
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