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ZnH8Pd2Au

Alexandria ALEX

Alex-ID: agm007756709 · Space group: R-3m (#166)

Basic Information

Formula
ZnH8Pd2Au
Alex-ID
agm007756709
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.75
ų
Cell a
7.0425
Å
Cell b
7.0425
Å
Cell c
7.0425
Å
α angle
36.52
°
β angle
36.52
°
γ angle
36.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH8Pd2Au
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3290
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-38.6646
eV
Raw total energy
-38.6646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

H6Au Zn5Pd6Au H4Pd

Computed at

2025-06-11 22:40:23

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: agm007756709).

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 agm007756709
data_agm007756709
_cell_length_a     7.04253
_cell_length_b     7.04253
_cell_length_c     7.04253
_cell_angle_alpha  36.52057
_cell_angle_beta   36.52057
_cell_angle_gamma  36.52057
_cell_volume       110.74545
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.87080 0.87080 0.87080 1.00000
  H2 H 0.43546 0.85577 0.85107 1.00000
  H3 H 0.12920 0.12920 0.12920 1.00000
  H4 H 0.85577 0.85107 0.43546 1.00000
  H5 H 0.14423 0.14893 0.56454 1.00000
  H6 H 0.85107 0.43546 0.85577 1.00000
  H7 H 0.14893 0.56454 0.14423 1.00000
  H8 H 0.56454 0.14423 0.14893 1.00000
  Pd1 Pd 0.78857 0.78857 0.78857 1.00000
  Pd2 Pd 0.21143 0.21143 0.21143 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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