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H2Pd5Au

Alexandria ALEX

Alex-ID: agm005943371 · Space group: C2/m (#12)

Basic Information

Formula
H2Pd5Au
Alex-ID
agm005943371
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.76
ų
Cell a
2.8455
Å
Cell b
5.7563
Å
Cell c
7.2183
Å
α angle
90.32
°
β angle
101.21
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd5Au
H
2.00 · 25.0%
Pd
5.00 · 62.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.0962
eV/atom
Corrected total energy
-36.4902
eV
Raw total energy
-36.4902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_792_spg12

Decomposition

H2Pd5Au2 HPd Pd

Computed at

2023-07-10 08:07:01.421452

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: agm005943371).

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 agm005943371
data_agm005943371
_cell_length_a     2.84546
_cell_length_b     5.75630
_cell_length_c     7.21826
_cell_angle_alpha  90.31911
_cell_angle_beta   101.21189
_cell_angle_gamma  119.94058
_cell_volume       99.76131
_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 0.96047 0.73447 0.46389 1.00000
  H2 H 0.03953 0.26553 0.53611 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.55038 0.38681 0.32855 1.00000
  Pd3 Pd 0.44962 0.61319 0.67145 1.00000
  Pd4 Pd 0.55151 0.88683 0.33099 1.00000
  Pd5 Pd 0.44849 0.11317 0.66901 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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