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HEAS Data Platform · Materials Science Database

Pd3Pb3O10

Alexandria ALEX

Alex-ID: agm008536664 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Pd3Pb3O10
Alex-ID
agm008536664
Elements
3
Sites
64
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
845.26
ų
Cell a
16.4844
Å
Cell b
16.4844
Å
Cell c
16.4844
Å
α angle
154.23
°
β angle
154.23
°
γ angle
36.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Pb3O10
Pd
12.00 · 18.8%
Pb
12.00 · 18.8%
O
40.00 · 62.5%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.1116
eV/atom
Corrected total energy
-376.2816
eV
Raw total energy
-348.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0949
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C10_6_spg141

Decomposition

Pd2PbO4 Pd8Pb8O27 PbO2

Computed at

2025-01-26 20:12:10

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: agm008536664).

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 agm008536664
data_agm008536664
_cell_length_a     16.48435
_cell_length_b     16.48435
_cell_length_c     16.48435
_cell_angle_alpha  154.23416
_cell_angle_beta   154.23416
_cell_angle_gamma  36.75934
_cell_volume       845.25647
_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
  Pd1 Pd 0.70280 0.45720 0.24560 1.00000
  Pd2 Pd 0.21160 0.45720 0.75440 1.00000
  Pd3 Pd 0.87500 0.12500 0.25000 1.00000
  Pd4 Pd 0.87500 0.62500 0.75000 1.00000
  Pd5 Pd 0.04720 0.79280 0.25440 1.00000
  Pd6 Pd 0.53840 0.79280 0.74560 1.00000
  Pd7 Pd 0.20720 0.46160 0.25440 1.00000
  Pd8 Pd 0.20720 0.95280 0.74560 1.00000
  Pd9 Pd 0.37500 0.12500 0.25000 1.00000
  Pd10 Pd 0.87500 0.12500 0.75000 1.00000
  Pd11 Pd 0.54280 0.29720 0.75440 1.00000
  Pd12 Pd 0.54280 0.78840 0.24560 1.00000
  Pb1 Pb 0.20062 0.96119 0.23943 1.00000
  Pb2 Pb 0.72176 0.96119 0.76057 1.00000
  Pb3 Pb 0.37500 0.12500 0.75000 1.00000
  Pb4 Pb 0.37500 0.62500 0.25000 1.00000
  Pb5 Pb 0.02824 0.28881 0.73943 1.00000
  Pb6 Pb 0.54938 0.28881 0.26057 1.00000
  Pb7 Pb 0.71119 0.97176 0.26057 1.00000
  Pb8 Pb 0.71119 0.45062 0.73943 1.00000
  Pb9 Pb 0.37500 0.62500 0.75000 1.00000
  Pb10 Pb 0.87500 0.62500 0.25000 1.00000
  Pb11 Pb 0.03881 0.27824 0.23943 1.00000
  Pb12 Pb 0.03881 0.79938 0.76057 1.00000
  O1 O 0.42901 0.42901 0.00000 1.00000
  O2 O 0.12858 0.62171 0.91993 1.00000
  O3 O 0.12858 0.20865 0.50687 1.00000
  O4 O 0.70178 0.20865 0.08007 1.00000
  O5 O 0.70178 0.62171 0.49313 1.00000
  O6 O 0.41782 0.91782 0.50000 1.00000
  O7 O 0.90141 0.90141 0.00000 1.00000
  O8 O 0.84859 0.34859 0.50000 1.00000
  O9 O 0.33218 0.33218 0.00000 1.00000
  O10 O 0.62142 0.62829 0.58007 1.00000
  O11 O 0.62142 0.04135 0.99313 1.00000
  O12 O 0.04822 0.62829 0.00687 1.00000
  O13 O 0.04822 0.04135 0.41993 1.00000
  O14 O 0.32099 0.82099 0.50000 1.00000
  O15 O 0.76578 0.76578 0.00000 1.00000
  O16 O 0.45147 0.54853 0.50000 1.00000
  O17 O 0.45147 0.95147 0.90294 1.00000
  O18 O 0.04853 0.95147 0.50000 1.00000
  O19 O 0.04853 0.54853 0.09706 1.00000
  O20 O 0.23422 0.23422 0.00000 1.00000
  O21 O 0.17901 0.67901 0.50000 1.00000
  O22 O 0.95865 0.95178 0.58007 1.00000
  O23 O 0.37171 0.37858 0.41993 1.00000
  O24 O 0.66782 0.66782 0.00000 1.00000
  O25 O 0.95865 0.37858 0.00687 1.00000
  O26 O 0.37171 0.95178 0.99313 1.00000
  O27 O 0.65141 0.15141 0.50000 1.00000
  O28 O 0.09859 0.09859 0.00000 1.00000
  O29 O 0.08218 0.58218 0.50000 1.00000
  O30 O 0.79135 0.29822 0.91993 1.00000
  O31 O 0.79135 0.87142 0.49313 1.00000
  O32 O 0.37829 0.29822 0.50687 1.00000
  O33 O 0.37829 0.87142 0.08007 1.00000
  O34 O 0.57099 0.57099 0.00000 1.00000
  O35 O 0.51578 0.01578 0.50000 1.00000
  O36 O 0.70147 0.29853 0.00000 1.00000
  O37 O 0.29853 0.70147 0.00000 1.00000
  O38 O 0.70147 0.70147 0.40294 1.00000
  O39 O 0.29853 0.29853 0.59706 1.00000
  O40 O 0.98422 0.48422 0.50000 1.00000
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