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H4Pd6Au

Alexandria ALEX

Alex-ID: agm003661908 · Space group: I-42m (#121)

Basic Information

Formula
H4Pd6Au
Alex-ID
agm003661908
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
129.34
ų
Cell a
5.7374
Å
Cell b
5.7374
Å
Cell c
5.7374
Å
α angle
86.63
°
β angle
121.96
°
γ angle
121.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pd6Au
H
4.00 · 36.4%
Pd
6.00 · 54.5%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-47.3209
eV
Raw total energy
-47.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

H2Pd5Au2 HPd Pd

Computed at

2022-04-08 11:16:21.164598

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: agm003661908).

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 agm003661908
data_agm003661908
_cell_length_a     5.73737
_cell_length_b     5.73737
_cell_length_c     5.73737
_cell_angle_alpha  86.63082
_cell_angle_beta   121.96389
_cell_angle_gamma  121.96389
_cell_volume       129.33609
_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 0.23736 0.65803 1.00000
  H2 H 0.57933 0.34197 0.34197 1.00000
  H3 H 0.00000 0.65803 0.23736 1.00000
  H4 H 0.42067 0.76264 0.76264 1.00000
  Pd1 Pd 0.00000 0.99860 0.49809 1.00000
  Pd2 Pd 0.00000 0.49809 0.99860 1.00000
  Pd3 Pd 0.49949 0.00140 0.00140 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.50051 0.50191 0.50191 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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