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CsPdPb

Alexandria ALEX

Alex-ID: agm016889844 · Space group: P2_1/m (#11)

Basic Information

Formula
CsPdPb
Alex-ID
agm016889844
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
219.18
ų
Cell a
4.8773
Å
Cell b
5.2474
Å
Cell c
8.5935
Å
α angle
94.76
°
β angle
90.10
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPdPb
Cs
2.00 · 33.3%
Pd
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2609
eV/atom
Corrected total energy
-21.0804
eV
Raw total energy
-21.0804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
2.0960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_12759_spg5

Decomposition

CsPdPb

Computed at

2024-09-13 12:39:30.639385

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: agm016889844).

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 agm016889844
data_agm016889844
_cell_length_a     4.87734
_cell_length_b     5.24742
_cell_length_c     8.59354
_cell_angle_alpha  94.75856
_cell_angle_beta   90.10127
_cell_angle_gamma  89.86562
_cell_volume       219.17977
_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 0.25193 0.23980 0.33264 1.00000
  Cs2 Cs 0.74807 0.76020 0.66736 1.00000
  Pd1 Pd 0.74952 0.16886 0.00042 1.00000
  Pd2 Pd 0.25048 0.83114 0.99958 1.00000
  Pb1 Pb 0.75113 0.69127 0.12627 1.00000
  Pb2 Pb 0.24887 0.30873 0.87373 1.00000
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