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H6PdAu

Alexandria ALEX

Alex-ID: agm076134946 · Space group: Cm (#8)

Basic Information

Formula
H6PdAu
Alex-ID
agm076134946
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.96
ų
Cell a
4.3372
Å
Cell b
4.3372
Å
Cell c
4.6437
Å
α angle
74.08
°
β angle
105.92
°
γ angle
72.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PdAu
H
6.00 · 75.0%
Pd
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
0.2132
eV/atom
Corrected total energy
-26.2029
eV
Raw total energy
-26.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_482_spg12

Decomposition

PdAu17 H4Pd H6Au

Computed at

2025-06-11 20:49:07

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: agm076134946).

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 agm076134946
data_agm076134946
_cell_length_a     4.33724
_cell_length_b     4.33724
_cell_length_c     4.64369
_cell_angle_alpha  74.08172
_cell_angle_beta   105.91828
_cell_angle_gamma  72.74016
_cell_volume       73.96311
_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 0.36450 0.34889 0.01638 1.00000
  H2 H 0.65111 0.63550 0.01638 1.00000
  H3 H 0.64492 0.65553 0.48004 1.00000
  H4 H 0.34447 0.35508 0.48004 1.00000
  H5 H 0.00186 0.99814 0.73398 1.00000
  H6 H 0.98841 0.01159 0.26491 1.00000
  Pd1 Pd 0.69156 0.30844 0.35010 1.00000
  Au1 Au 0.30985 0.69015 0.65130 1.00000
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