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Cs(PdPb)2

Alexandria ALEX

Alex-ID: agm005882870 · Space group: C2/m (#12)

Basic Information

Formula
Cs(PdPb)2
Alex-ID
agm005882870
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.87
ų
Cell a
4.7455
Å
Cell b
5.1278
Å
Cell c
7.0634
Å
α angle
104.75
°
β angle
109.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(PdPb)2
Cs
1.00 · 20.0%
Pd
2.00 · 40.0%
Pb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.2352
eV/atom
Corrected total energy
-19.8349
eV
Raw total energy
-19.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_11_spg12

Decomposition

CsPdPb3 Pd3Pb CsPb

Computed at

2023-08-04 04:02:41.544931

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: agm005882870).

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 agm005882870
data_agm005882870
_cell_length_a     4.74546
_cell_length_b     5.12781
_cell_length_c     7.06340
_cell_angle_alpha  104.74508
_cell_angle_beta   109.62846
_cell_angle_gamma  90.00002
_cell_volume       155.86896
_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
  Pd1 Pd 0.25036 0.83609 0.50072 1.00000
  Pd2 Pd 0.74964 0.16391 0.49928 1.00000
  Pb1 Pb 0.66025 0.60058 0.32050 1.00000
  Pb2 Pb 0.33975 0.39942 0.67950 1.00000
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