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H3(Pd2Pb)2

Alexandria ALEX

Alex-ID: agm005663897 · Space group: Ibam (#72)

Basic Information

Formula
H3(Pd2Pb)2
Alex-ID
agm005663897
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
247.46
ų
Cell a
5.1002
Å
Cell b
7.4206
Å
Cell c
7.4207
Å
α angle
85.36
°
β angle
69.90
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3(Pd2Pb)2
H
6.00 · 33.3%
Pd
8.00 · 44.4%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.1438
eV/atom
Corrected total energy
-78.4027
eV
Raw total energy
-78.4027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
5.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_857_spg72

Decomposition

H2Pd3Pb PdPb H6Pb

Computed at

2023-06-27 03:56:32.842632

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: agm005663897).

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 agm005663897
data_agm005663897
_cell_length_a     5.10024
_cell_length_b     7.42063
_cell_length_c     7.42065
_cell_angle_alpha  85.35510
_cell_angle_beta   69.90007
_cell_angle_gamma  69.90076
_cell_volume       247.46222
_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 0.25000 0.50637 0.99363 1.00000
  H2 H 0.25000 0.99363 0.50637 1.00000
  H3 H 0.75000 0.00637 0.49363 1.00000
  H4 H 0.75000 0.75000 0.75000 1.00000
  H5 H 0.74999 0.49364 0.00637 1.00000
  H6 H 0.25000 0.25000 0.25000 1.00000
  Pd1 Pd 0.42608 0.95645 0.70243 1.00000
  Pd2 Pd 0.92607 0.20243 0.45645 1.00000
  Pd3 Pd 0.58496 0.54355 0.79757 1.00000
  Pd4 Pd 0.57392 0.04355 0.29757 1.00000
  Pd5 Pd 0.07392 0.79757 0.54355 1.00000
  Pd6 Pd 0.41505 0.45645 0.20243 1.00000
  Pd7 Pd 0.08497 0.29757 0.04355 1.00000
  Pd8 Pd 0.91504 0.70243 0.95645 1.00000
  Pb1 Pb 0.73682 0.62043 0.37957 1.00000
  Pb2 Pb 0.76318 0.12043 0.87957 1.00000
  Pb3 Pb 0.23682 0.87957 0.12043 1.00000
  Pb4 Pb 0.26318 0.37957 0.62043 1.00000
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