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H8Pd3Pb

Alexandria ALEX

Alex-ID: agm007474331 · Space group: P1 (#1)

Basic Information

Formula
H8Pd3Pb
Alex-ID
agm007474331
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
119.03
ų
Cell a
3.8632
Å
Cell b
5.0179
Å
Cell c
8.0730
Å
α angle
95.54
°
β angle
119.21
°
γ angle
111.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Pd3Pb
H
8.00 · 66.7%
Pd
3.00 · 25.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-45.2237
eV
Raw total energy
-45.2237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3240
eV
DOS at Fermi level
1.2353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_170_spg8

Decomposition

H2Pd3Pb H4Pd H6Pb

Computed at

2025-05-27 08:35:53

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: agm007474331).

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 agm007474331
data_agm007474331
_cell_length_a     3.86323
_cell_length_b     5.01786
_cell_length_c     8.07299
_cell_angle_alpha  95.54347
_cell_angle_beta   119.20847
_cell_angle_gamma  111.88108
_cell_volume       119.03044
_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 0.87174 0.48560 0.10659 1.00000
  H2 H 0.13893 0.82291 0.34950 1.00000
  H3 H 0.17378 0.55766 0.91708 1.00000
  H4 H 0.72296 0.11118 0.59071 1.00000
  H5 H 0.69164 0.55026 0.42300 1.00000
  H6 H 0.33227 0.42116 0.60576 1.00000
  H7 H 0.18928 0.90016 0.73494 1.00000
  H8 H 0.82375 0.06375 0.27582 1.00000
  Pd1 Pd 0.01250 0.98878 0.50544 1.00000
  Pd2 Pd 0.94468 0.50125 0.66985 1.00000
  Pd3 Pd 0.04277 0.46116 0.33271 1.00000
  Pb1 Pb 0.05569 0.13611 0.98862 1.00000
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