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H4Pd6Au

Alexandria ALEX

Alex-ID: agm007335698 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
H4Pd6Au
Alex-ID
agm007335698
Elements
3
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
254.27
ų
Cell a
10.7143
Å
Cell b
4.8494
Å
Cell c
4.9576
Å
α angle
80.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Pd6Au
H
8.00 · 36.4%
Pd
12.00 · 54.5%
Au
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-95.8617
eV
Raw total energy
-95.8617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_217_spg11

Decomposition

H2Pd5Au2 HPd Pd

Computed at

2024-05-11 14:28:02.812918

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: agm007335698).

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 agm007335698
data_agm007335698
_cell_length_a     10.71425
_cell_length_b     4.84940
_cell_length_c     4.95765
_cell_angle_alpha  80.78851
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.26622
_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 0.60021 0.40488 0.93315 1.00000
  H2 H 0.12607 0.00725 0.75308 1.00000
  H3 H 0.39979 0.59512 0.06685 1.00000
  H4 H 0.87393 0.99275 0.24692 1.00000
  H5 H 0.89979 0.40488 0.93315 1.00000
  H6 H 0.10021 0.59512 0.06685 1.00000
  H7 H 0.62607 0.99275 0.24692 1.00000
  H8 H 0.37393 0.00725 0.75308 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.37586 0.52191 0.42367 1.00000
  Pd4 Pd 0.62414 0.47809 0.57633 1.00000
  Pd5 Pd 0.87586 0.47809 0.57633 1.00000
  Pd6 Pd 0.12414 0.52191 0.42367 1.00000
  Pd7 Pd 0.42917 0.25677 0.95306 1.00000
  Pd8 Pd 0.57083 0.74323 0.04694 1.00000
  Pd9 Pd 0.92917 0.74323 0.04694 1.00000
  Pd10 Pd 0.07083 0.25677 0.95306 1.00000
  Pd11 Pd 0.25000 0.75158 0.88157 1.00000
  Pd12 Pd 0.75000 0.24842 0.11843 1.00000
  Au1 Au 0.25000 0.03979 0.33428 1.00000
  Au2 Au 0.75000 0.96021 0.66572 1.00000
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