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P(PdPb2)4

Alexandria ALEX

Alex-ID: agm097972067 · Space group: Cm (#8)

Basic Information

Formula
P(PdPb2)4
Alex-ID
agm097972067
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
323.42
ų
Cell a
3.7043
Å
Cell b
9.3703
Å
Cell c
9.5781
Å
α angle
82.60
°
β angle
89.86
°
γ angle
101.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(PdPb2)4
P
1.00 · 7.7%
Pd
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0930
eV/atom
Formation energy
-0.1199
eV/atom
Corrected total energy
-57.4069
eV
Raw total energy
-57.4069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_994_spg12

Decomposition

PdPb4 PdPb2 P2Pd

Computed at

2025-06-22 11:30:30

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: agm097972067).

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 agm097972067
data_agm097972067
_cell_length_a     3.70430
_cell_length_b     9.37030
_cell_length_c     9.57809
_cell_angle_alpha  82.60077
_cell_angle_beta   89.86276
_cell_angle_gamma  101.07613
_cell_volume       323.42338
_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
  P1 P 0.48665 0.97328 0.13804 1.00000
  Pd1 Pd 0.00627 0.01139 0.98899 1.00000
  Pd2 Pd 0.26384 0.52503 0.90502 1.00000
  Pd3 Pd 0.74473 0.48904 0.42237 1.00000
  Pd4 Pd 0.95474 0.91312 0.52957 1.00000
  Pb1 Pb 0.55664 0.11860 0.38016 1.00000
  Pb2 Pb 0.84500 0.69357 0.05481 1.00000
  Pb3 Pb 0.81127 0.62131 0.68818 1.00000
  Pb4 Pb 0.15621 0.30921 0.61579 1.00000
  Pb5 Pb 0.36902 0.73947 0.37229 1.00000
  Pb6 Pb 0.20136 0.39796 0.21521 1.00000
  Pb7 Pb 0.63957 0.27293 0.93012 1.00000
  Pb8 Pb 0.46469 0.93510 0.75946 1.00000
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