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Ni2H6Pd5

Alexandria ALEX

Alex-ID: agm005673377 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ni2H6Pd5
Alex-ID
agm005673377
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
238.10
ų
Cell a
4.5078
Å
Cell b
4.5078
Å
Cell c
12.8442
Å
α angle
89.64
°
β angle
89.64
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H6Pd5
Ni
4.00 · 15.4%
H
12.00 · 46.2%
Pd
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.0777
eV/atom
Corrected total energy
-115.9616
eV
Raw total energy
-115.9616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
8.0321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_95_spg15

Decomposition

NiH HPd Ni

Computed at

2023-06-19 18:24:51.011013

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: agm005673377).

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 agm005673377
data_agm005673377
_cell_length_a     4.50784
_cell_length_b     4.50784
_cell_length_c     12.84421
_cell_angle_alpha  89.63983
_cell_angle_beta   89.63985
_cell_angle_gamma  65.82086
_cell_volume       238.09757
_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 0.46317 0.96932 0.60271 1.00000
  Ni2 Ni 0.03068 0.53683 0.89729 1.00000
  Ni3 Ni 0.53683 0.03068 0.39729 1.00000
  Ni4 Ni 0.96932 0.46317 0.10271 1.00000
  H1 H 0.10996 0.92927 0.59322 1.00000
  H2 H 0.07073 0.89004 0.90678 1.00000
  H3 H 0.89004 0.07073 0.40678 1.00000
  H4 H 0.92927 0.10996 0.09322 1.00000
  H5 H 0.37581 0.19760 0.71488 1.00000
  H6 H 0.80240 0.62419 0.78512 1.00000
  H7 H 0.62419 0.80240 0.28512 1.00000
  H8 H 0.19760 0.37581 0.21488 1.00000
  H9 H 0.57769 0.74363 0.48907 1.00000
  H10 H 0.25637 0.42231 0.01093 1.00000
  H11 H 0.42231 0.25637 0.51093 1.00000
  H12 H 0.74363 0.57769 0.98907 1.00000
  Pd1 Pd 0.67852 0.18279 0.96318 1.00000
  Pd2 Pd 0.81721 0.32148 0.53682 1.00000
  Pd3 Pd 0.32148 0.81721 0.03682 1.00000
  Pd4 Pd 0.18279 0.67852 0.46318 1.00000
  Pd5 Pd 0.08810 0.61972 0.68148 1.00000
  Pd6 Pd 0.38028 0.91190 0.81852 1.00000
  Pd7 Pd 0.91190 0.38028 0.31852 1.00000
  Pd8 Pd 0.61972 0.08810 0.18148 1.00000
  Pd9 Pd 0.74120 0.25880 0.75000 1.00000
  Pd10 Pd 0.25880 0.74120 0.25000 1.00000
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