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H5PdPb2

Alexandria ALEX

Alex-ID: agm006382579 · Space group: I4mm (#107)

Basic Information

Formula
H5PdPb2
Alex-ID
agm006382579
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
107.42
ų
Cell a
5.4763
Å
Cell b
5.4763
Å
Cell c
5.4763
Å
α angle
124.39
°
β angle
124.39
°
γ angle
82.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5PdPb2
H
5.00 · 62.5%
Pd
1.00 · 12.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
0.1765
eV/atom
Corrected total energy
-27.3958
eV
Raw total energy
-27.3958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_749_spg1

Decomposition

PdPb PdPb2 H6Pb

Computed at

2024-03-15 13:42:09

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: agm006382579).

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 agm006382579
data_agm006382579
_cell_length_a     5.47628
_cell_length_b     5.47628
_cell_length_c     5.47628
_cell_angle_alpha  124.39398
_cell_angle_beta   124.39398
_cell_angle_gamma  82.54425
_cell_volume       107.41723
_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 0.76874 0.24244 0.00000 1.00000
  H2 H 0.76874 0.76874 0.52630 1.00000
  H3 H 0.24244 0.24244 0.47370 1.00000
  H4 H 0.24244 0.76874 0.00000 1.00000
  H5 H 0.77920 0.77920 0.00000 1.00000
  Pd1 Pd 0.99683 0.99683 0.00000 1.00000
  Pb1 Pb 0.74010 0.24010 0.50000 1.00000
  Pb2 Pb 0.24010 0.74010 0.50000 1.00000
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