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NiH6Pd2Au

Alexandria ALEX

Alex-ID: agm007179657 · Space group: P-1 (#2)

Basic Information

Formula
NiH6Pd2Au
Alex-ID
agm007179657
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.05
ų
Cell a
2.8590
Å
Cell b
4.2078
Å
Cell c
7.6851
Å
α angle
94.28
°
β angle
87.50
°
γ angle
88.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH6Pd2Au
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
0.0422
eV/atom
Corrected total energy
-38.4633
eV
Raw total energy
-38.4633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3179_spg2

Decomposition

H2Pd2Au PdAu17 H4Pd NiH

Computed at

2025-05-27 04:15:57

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: agm007179657).

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 agm007179657
data_agm007179657
_cell_length_a     2.85899
_cell_length_b     4.20781
_cell_length_c     7.68511
_cell_angle_alpha  94.27798
_cell_angle_beta   87.49840
_cell_angle_gamma  88.14784
_cell_volume       92.04836
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68242 0.25114 0.13008 1.00000
  H2 H 0.84590 0.36052 0.04404 1.00000
  H3 H 0.31758 0.74886 0.86992 1.00000
  H4 H 0.95688 0.16930 0.80725 1.00000
  H5 H 0.15410 0.63948 0.95596 1.00000
  H6 H 0.04312 0.83070 0.19275 1.00000
  Pd1 Pd 0.47526 0.02307 0.68372 1.00000
  Pd2 Pd 0.52474 0.97693 0.31628 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
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