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H6PdPbAu

Alexandria ALEX

Alex-ID: agm007666090 · Space group: P1 (#1)

Basic Information

Formula
H6PdPbAu
Alex-ID
agm007666090
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.38
ų
Cell a
4.6765
Å
Cell b
5.0627
Å
Cell c
5.3303
Å
α angle
90.04
°
β angle
90.29
°
γ angle
124.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PdPbAu
H
6.00 · 66.7%
Pd
1.00 · 11.1%
Pb
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
0.1123
eV/atom
Corrected total energy
-30.6063
eV
Raw total energy
-30.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

H2Pd3Pb H6Au PbAu2 H6Pb

Computed at

2025-05-28 03:02:11

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: agm007666090).

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 agm007666090
data_agm007666090
_cell_length_a     4.67646
_cell_length_b     5.06271
_cell_length_c     5.33031
_cell_angle_alpha  90.04151
_cell_angle_beta   90.29269
_cell_angle_gamma  124.19502
_cell_volume       104.37975
_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 0.37260 0.87659 0.80244 1.00000
  H2 H 0.13151 0.62424 0.33482 1.00000
  H3 H 0.72669 0.76158 0.50675 1.00000
  H4 H 0.64274 0.12868 0.18513 1.00000
  H5 H 0.25672 0.24271 0.46335 1.00000
  H6 H 0.92163 0.39095 0.76041 1.00000
  Pd1 Pd 0.31064 0.56955 0.64186 1.00000
  Pb1 Pb 0.94307 0.98133 0.94585 1.00000
  Au1 Au 0.69434 0.42446 0.35915 1.00000
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