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H2Pd5Au3

Alexandria ALEX

Alex-ID: agm005609444 · Space group: Ibam (#72)

Basic Information

Formula
H2Pd5Au3
Alex-ID
agm005609444
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
276.84
ų
Cell a
5.8057
Å
Cell b
7.6848
Å
Cell c
7.6848
Å
α angle
64.48
°
β angle
67.81
°
γ angle
67.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd5Au3
H
4.00 · 20.0%
Pd
10.00 · 50.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-86.1036
eV
Raw total energy
-86.1036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_135_spg72

Decomposition

H2(PdAu)5 H2Pd5Au2

Computed at

2023-06-24 12:31:32.314617

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: agm005609444).

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 agm005609444
data_agm005609444
_cell_length_a     5.80568
_cell_length_b     7.68485
_cell_length_c     7.68485
_cell_angle_alpha  64.47597
_cell_angle_beta   67.80653
_cell_angle_gamma  67.80653
_cell_volume       276.83639
_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 0.23228 0.64270 0.89274 1.00000
  H2 H 0.76772 0.35730 0.10726 1.00000
  H3 H 0.73228 0.89274 0.64270 1.00000
  H4 H 0.26772 0.10726 0.35730 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.75000 0.50000 0.50000 1.00000
  Pd3 Pd 0.50177 0.74823 0.74823 1.00000
  Pd4 Pd 0.99823 0.25177 0.25177 1.00000
  Pd5 Pd 0.49823 0.25177 0.25177 1.00000
  Pd6 Pd 0.00177 0.74823 0.74823 1.00000
  Pd7 Pd 0.11768 0.62181 0.14283 1.00000
  Pd8 Pd 0.88232 0.37819 0.85717 1.00000
  Pd9 Pd 0.61768 0.14283 0.62181 1.00000
  Pd10 Pd 0.38232 0.85717 0.37819 1.00000
  Au1 Au 0.25000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.00000 0.00000 1.00000
  Au3 Au 0.37745 0.37230 0.87281 1.00000
  Au4 Au 0.62255 0.62770 0.12719 1.00000
  Au5 Au 0.87745 0.87281 0.37230 1.00000
  Au6 Au 0.12255 0.12719 0.62770 1.00000
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