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H2Pd5Au2

Alexandria ALEX

Alex-ID: agm005565992 · Space group: Imma (#74)

Basic Information

Formula
H2Pd5Au2
Alex-ID
agm005565992
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
253.90
ų
Cell a
5.7013
Å
Cell b
5.6910
Å
Cell c
8.8009
Å
α angle
108.86
°
β angle
108.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd5Au2
H
4.00 · 22.2%
Pd
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.0340
eV/atom
Corrected total energy
-78.6085
eV
Raw total energy
-78.6085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
18.7484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_23_spg74

Decomposition

H2Pd5Au2

Computed at

2023-06-02 19:45:45.472382

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: agm005565992).

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 agm005565992
data_agm005565992
_cell_length_a     5.70134
_cell_length_b     5.69104
_cell_length_c     8.80092
_cell_angle_alpha  108.86388
_cell_angle_beta   108.89930
_cell_angle_gamma  90.00000
_cell_volume       253.89866
_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 0.00000 0.00719 0.00000 1.00000
  H2 H 0.50000 0.50719 0.00000 1.00000
  H3 H 0.77250 0.76044 0.50000 1.00000
  H4 H 0.22750 0.26044 0.50000 1.00000
  Pd1 Pd 0.75065 0.76049 0.00141 1.00000
  Pd2 Pd 0.24935 0.75908 0.99859 1.00000
  Pd3 Pd 0.75076 0.26049 0.00141 1.00000
  Pd4 Pd 0.24924 0.25908 0.99859 1.00000
  Pd5 Pd 0.85474 0.87756 0.73562 1.00000
  Pd6 Pd 0.14526 0.14194 0.26438 1.00000
  Pd7 Pd 0.38088 0.37756 0.73562 1.00000
  Pd8 Pd 0.61912 0.64194 0.26438 1.00000
  Pd9 Pd 0.99999 0.00984 0.50000 1.00000
  Pd10 Pd 0.00001 0.50984 0.50000 1.00000
  Au1 Au 0.86483 0.37999 0.74052 1.00000
  Au2 Au 0.13517 0.63947 0.25948 1.00000
  Au3 Au 0.37568 0.87999 0.74052 1.00000
  Au4 Au 0.62432 0.13947 0.25948 1.00000
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