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Cs2Pd2Pb3

Alexandria ALEX

Alex-ID: agm010065455 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Pd2Pb3
Alex-ID
agm010065455
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.02
ų
Cell a
7.3957
Å
Cell b
7.3957
Å
Cell c
9.2885
Å
α angle
53.85
°
β angle
53.85
°
γ angle
36.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pd2Pb3
Cs
2.00 · 28.6%
Pd
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-24.7761
eV
Raw total energy
-24.7761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1260
eV
DOS at Fermi level
3.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_533_spg12

Decomposition

CsPdPb3 Pd3Pb CsPb

Computed at

2024-05-05 04:54:48.681954

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: agm010065455).

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 agm010065455
data_agm010065455
_cell_length_a     7.39567
_cell_length_b     7.39567
_cell_length_c     9.28847
_cell_angle_alpha  53.85312
_cell_angle_beta   53.85312
_cell_angle_gamma  36.34061
_cell_volume       236.01603
_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 0.14165 0.14165 0.23005 1.00000
  Cs2 Cs 0.85835 0.85835 0.76995 1.00000
  Pd1 Pd 0.10851 0.10851 0.79259 1.00000
  Pd2 Pd 0.89149 0.89149 0.20741 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.34947 0.34947 0.44736 1.00000
  Pb3 Pb 0.65053 0.65053 0.55264 1.00000
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