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H2Pd2Pb2Au

Alexandria ALEX

Alex-ID: agm007500522 · Space group: C2/m (#12)

Basic Information

Formula
H2Pd2Pb2Au
Alex-ID
agm007500522
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.89
ų
Cell a
5.7654
Å
Cell b
5.7654
Å
Cell c
7.2997
Å
α angle
58.85
°
β angle
58.85
°
γ angle
35.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd2Pb2Au
H
2.00 · 28.6%
Pd
2.00 · 28.6%
Pb
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.0909
eV/atom
Corrected total energy
-28.1952
eV
Raw total energy
-28.1952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

H2Pd3Pb H6Pb PdPb PbAu

Computed at

2024-03-15 15:42:55.236357

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: agm007500522).

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 agm007500522
data_agm007500522
_cell_length_a     5.76535
_cell_length_b     5.76535
_cell_length_c     7.29974
_cell_angle_alpha  58.84597
_cell_angle_beta   58.84597
_cell_angle_gamma  35.71279
_cell_volume       118.88627
_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 0.04954 0.04954 0.71313 1.00000
  H2 H 0.95046 0.95046 0.28687 1.00000
  Pd1 Pd 0.47524 0.47524 0.32434 1.00000
  Pd2 Pd 0.52476 0.52476 0.67566 1.00000
  Pb1 Pb 0.78909 0.78909 0.72369 1.00000
  Pb2 Pb 0.21091 0.21091 0.27631 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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