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Cs(PdPb)2

Alexandria ALEX

Alex-ID: agm003389179 · Space group: I4_1md (#109)

Basic Information

Formula
Cs(PdPb)2
Alex-ID
agm003389179
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
322.51
ų
Cell a
7.0504
Å
Cell b
7.0504
Å
Cell c
8.1823
Å
α angle
115.52
°
β angle
115.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(PdPb)2
Cs
2.00 · 20.0%
Pd
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-0.0802
eV/atom
Corrected total energy
-38.1193
eV
Raw total energy
-38.1193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
5.8332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1577_spg109

Decomposition

CsPdPb3 Pd3Pb CsPb

Computed at

2022-02-11 14:48:45.147332

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: agm003389179).

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 agm003389179
data_agm003389179
_cell_length_a     7.05036
_cell_length_b     7.05036
_cell_length_c     8.18225
_cell_angle_alpha  115.52039
_cell_angle_beta   115.52039
_cell_angle_gamma  90.00000
_cell_volume       322.50778
_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 0.94454 0.94454 0.88909 1.00000
  Cs2 Cs 0.19454 0.69454 0.38909 1.00000
  Pd1 Pd 0.45592 0.76540 0.91184 1.00000
  Pd2 Pd 0.39644 0.20592 0.41184 1.00000
  Pd3 Pd 0.01540 0.20592 0.41184 1.00000
  Pd4 Pd 0.45592 0.14644 0.91184 1.00000
  Pb1 Pb 0.66213 0.92680 0.32426 1.00000
  Pb2 Pb 0.64746 0.41213 0.82426 1.00000
  Pb3 Pb 0.17680 0.41213 0.82426 1.00000
  Pb4 Pb 0.66213 0.39746 0.32426 1.00000
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