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Ni2HPd6

Alexandria ALEX

Alex-ID: agm005759933 · Space group: C2/c (#15)

Basic Information

Formula
Ni2HPd6
Alex-ID
agm005759933
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.74
ų
Cell a
4.7768
Å
Cell b
7.2830
Å
Cell c
7.2830
Å
α angle
97.85
°
β angle
102.61
°
γ angle
102.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2HPd6
Ni
4.00 · 22.2%
H
2.00 · 11.1%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-91.7828
eV
Raw total energy
-91.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
27.8325
Total magnetisation
5.9984
μB

Additional Information

Prototype ID

AB2C6_2600_spg15

Decomposition

HPd Ni Pd

Computed at

2023-07-07 10:18:21.699173

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: agm005759933).

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 agm005759933
data_agm005759933
_cell_length_a     4.77684
_cell_length_b     7.28299
_cell_length_c     7.28299
_cell_angle_alpha  97.84577
_cell_angle_beta   102.60860
_cell_angle_gamma  102.60860
_cell_volume       236.74496
_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 0.01350 0.32347 0.44049 1.00000
  Ni2 Ni 0.48650 0.55951 0.67653 1.00000
  Ni3 Ni 0.98650 0.67653 0.55951 1.00000
  Ni4 Ni 0.51350 0.44049 0.32347 1.00000
  H1 H 0.25000 0.83315 0.16685 1.00000
  H2 H 0.75000 0.16685 0.83315 1.00000
  Pd1 Pd 0.49599 0.20467 0.55477 1.00000
  Pd2 Pd 0.00401 0.44523 0.79533 1.00000
  Pd3 Pd 0.50401 0.79533 0.44523 1.00000
  Pd4 Pd 0.99599 0.55477 0.20467 1.00000
  Pd5 Pd 0.99205 0.06501 0.68037 1.00000
  Pd6 Pd 0.50795 0.31963 0.93499 1.00000
  Pd7 Pd 0.00795 0.93499 0.31963 1.00000
  Pd8 Pd 0.49205 0.68037 0.06501 1.00000
  Pd9 Pd 0.02204 0.19613 0.07369 1.00000
  Pd10 Pd 0.47796 0.92631 0.80387 1.00000
  Pd11 Pd 0.97796 0.80387 0.92631 1.00000
  Pd12 Pd 0.52204 0.07369 0.19613 1.00000
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