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HPd3Pb

Alexandria ALEX

Alex-ID: agm003077286 · Space group: Cm (#8)

Basic Information

Formula
HPd3Pb
Alex-ID
agm003077286
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
145.94
ų
Cell a
5.8054
Å
Cell b
5.8596
Å
Cell c
5.7377
Å
α angle
72.56
°
β angle
59.61
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPd3Pb
Pb
2.00 · 20.0%
H
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.2481
eV/atom
Corrected total energy
-47.5339
eV
Raw total energy
-47.5339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0695
eV
DOS at Fermi level
3.4552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2468_spg8

Decomposition

H(Pd3Pb)2 H2Pd3Pb

Computed at

2016-03-10 00:40:43

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: agm003077286).

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 agm003077286
data_agm003077286
_cell_length_a     5.80544
_cell_length_b     5.85961
_cell_length_c     5.73767
_cell_angle_alpha  72.55704
_cell_angle_beta   59.60971
_cell_angle_gamma  60.30512
_cell_volume       145.93857
_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
  Pb1 Pb 0.72475 0.70444 0.20962 1.00000
  Pb2 Pb 0.26312 0.09194 0.74538 1.00000
  H1 H 0.97511 0.03408 0.37924 1.00000
  H2 H 0.50009 0.41228 0.95099 1.00000
  Pd1 Pd 0.77126 0.07850 0.74258 1.00000
  Pd2 Pd 0.77460 0.57964 0.72676 1.00000
  Pd3 Pd 0.21185 0.21955 0.23288 1.00000
  Pd4 Pd 0.28251 0.57960 0.72680 1.00000
  Pd5 Pd 0.69930 0.21952 0.23287 1.00000
  Pd6 Pd 0.21096 0.71186 0.22980 1.00000
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