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H2Pd3Pb2

Alexandria ALEX

Alex-ID: agm006259286 · Space group: P2_1/c (#14)

Basic Information

Formula
H2Pd3Pb2
Alex-ID
agm006259286
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
231.04
ų
Cell a
5.7500
Å
Cell b
5.6294
Å
Cell c
8.6351
Å
α angle
55.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd3Pb2
H
4.00 · 28.6%
Pd
6.00 · 42.9%
Pb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.1867
eV/atom
Corrected total energy
-61.5636
eV
Raw total energy
-61.5636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0746
eV
DOS at Fermi level
5.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_2276_spg14

Decomposition

H2Pd3Pb PdPb H6Pb

Computed at

2024-02-20 20:28:37

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: agm006259286).

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 agm006259286
data_agm006259286
_cell_length_a     5.75003
_cell_length_b     5.62943
_cell_length_c     8.63506
_cell_angle_alpha  55.75019
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.04228
_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 0.04117 0.61924 0.59857 1.00000
  H2 H 0.54117 0.38076 0.90143 1.00000
  H3 H 0.95883 0.38076 0.40143 1.00000
  H4 H 0.45883 0.61924 0.09857 1.00000
  Pd1 Pd 0.30580 0.53993 0.72881 1.00000
  Pd2 Pd 0.80580 0.46007 0.77119 1.00000
  Pd3 Pd 0.69420 0.46007 0.27119 1.00000
  Pd4 Pd 0.19420 0.53993 0.22881 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.91282 0.85520 0.88324 1.00000
  Pb2 Pb 0.41282 0.14480 0.61676 1.00000
  Pb3 Pb 0.08718 0.14480 0.11676 1.00000
  Pb4 Pb 0.58718 0.85520 0.38324 1.00000
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