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H2Pd12Pb5

Alexandria ALEX

Alex-ID: agm003370156 · Space group: C2/m (#12)

Basic Information

Formula
H2Pd12Pb5
Alex-ID
agm003370156
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.87
ų
Cell a
5.7669
Å
Cell b
7.8877
Å
Cell c
8.1068
Å
α angle
78.94
°
β angle
90.00
°
γ angle
111.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd12Pb5
H
2.00 · 10.5%
Pd
12.00 · 63.2%
Pb
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-89.6117
eV
Raw total energy
-89.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
8.5517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_77_spg12

Decomposition

H(Pd3Pb)2 H2Pd3Pb PdPb

Computed at

2022-02-06 23:09:26.784764

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: agm003370156).

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 agm003370156
data_agm003370156
_cell_length_a     5.76695
_cell_length_b     7.88773
_cell_length_c     8.10676
_cell_angle_alpha  78.93910
_cell_angle_beta   90.00000
_cell_angle_gamma  111.44233
_cell_volume       335.86732
_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
  H1 H 0.75403 1.00000 1.00000 1.00000
  H2 H 0.24597 0.00000 0.00000 1.00000
  Pd1 Pd 0.97634 0.95268 0.17260 1.00000
  Pd2 Pd 0.09473 0.70742 0.98361 1.00000
  Pd3 Pd 0.61269 0.70742 0.98361 1.00000
  Pd4 Pd 0.08300 0.68934 0.42127 1.00000
  Pd5 Pd 0.60634 0.68934 0.42127 1.00000
  Pd6 Pd 0.53404 0.06809 0.82698 1.00000
  Pd7 Pd 0.46596 0.93191 0.17302 1.00000
  Pd8 Pd 0.91700 0.31066 0.57873 1.00000
  Pd9 Pd 0.39366 0.31066 0.57873 1.00000
  Pd10 Pd 0.90527 0.29258 0.01639 1.00000
  Pd11 Pd 0.38731 0.29258 0.01639 1.00000
  Pd12 Pd 0.02366 0.04732 0.82740 1.00000
  Pb1 Pb 0.38242 0.76484 0.68434 1.00000
  Pb2 Pb 0.24050 0.48099 0.23782 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.75950 0.51901 0.76218 1.00000
  Pb5 Pb 0.61758 0.23516 0.31566 1.00000
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