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H3Pd3Pb

Alexandria ALEX

Alex-ID: agm005896876 · Space group: C2/m (#12)

Basic Information

Formula
H3Pd3Pb
Alex-ID
agm005896876
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.03
ų
Cell a
3.4398
Å
Cell b
5.4134
Å
Cell c
9.7108
Å
α angle
75.46
°
β angle
79.80
°
γ angle
71.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3Pd3Pb
H
6.00 · 42.9%
Pd
6.00 · 42.9%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.1574
eV/atom
Corrected total energy
-60.2163
eV
Raw total energy
-60.2163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
2.6564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_535_spg12

Decomposition

H2Pd3Pb H4Pd H6Pb

Computed at

2023-07-09 23:56:56.588214

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: agm005896876).

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 agm005896876
data_agm005896876
_cell_length_a     3.43982
_cell_length_b     5.41340
_cell_length_c     9.71082
_cell_angle_alpha  75.46478
_cell_angle_beta   79.79843
_cell_angle_gamma  71.47541
_cell_volume       165.03282
_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 0.31698 0.95971 0.40633 1.00000
  H2 H 0.68302 0.04029 0.59367 1.00000
  H3 H 0.30998 0.34150 0.03855 1.00000
  H4 H 0.69002 0.65850 0.96145 1.00000
  H5 H 0.93441 0.00174 0.12944 1.00000
  H6 H 0.06559 0.99826 0.87056 1.00000
  Pd1 Pd 0.13043 0.19729 0.54185 1.00000
  Pd2 Pd 0.86957 0.80271 0.45815 1.00000
  Pd3 Pd 0.36949 0.05471 0.20631 1.00000
  Pd4 Pd 0.63051 0.94529 0.79369 1.00000
  Pd5 Pd 0.87473 0.29313 0.95740 1.00000
  Pd6 Pd 0.12527 0.70687 0.04260 1.00000
  Pb1 Pb 0.38784 0.52858 0.69575 1.00000
  Pb2 Pb 0.61216 0.47142 0.30425 1.00000
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