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Ni2(HPd)5

Alexandria ALEX

Alex-ID: agm005662202 · Space group: P-1 (#2)

Basic Information

Formula
Ni2(HPd)5
Alex-ID
agm005662202
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.81
ų
Cell a
2.8097
Å
Cell b
4.8869
Å
Cell c
9.4495
Å
α angle
73.75
°
β angle
98.31
°
γ angle
72.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2(HPd)5
Ni
2.00 · 16.7%
H
5.00 · 41.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.0648
eV/atom
Corrected total energy
-54.5076
eV
Raw total energy
-54.5076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_153_spg2

Decomposition

HPd Ni

Computed at

2023-06-19 00:46:46.650222

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: agm005662202).

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 agm005662202
data_agm005662202
_cell_length_a     2.80966
_cell_length_b     4.88694
_cell_length_c     9.44955
_cell_angle_alpha  73.74653
_cell_angle_beta   98.30507
_cell_angle_gamma  72.23058
_cell_volume       114.80957
_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 0.74178 0.31375 0.80922 1.00000
  Ni2 Ni 0.25822 0.68625 0.19078 1.00000
  H1 H 0.09057 0.80676 0.32941 1.00000
  H2 H 0.12995 0.51996 0.82066 1.00000
  H3 H 0.87005 0.48004 0.17934 1.00000
  H4 H 0.90943 0.19324 0.67059 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.43195 0.21740 0.07615 1.00000
  Pd3 Pd 0.11638 0.14678 0.35580 1.00000
  Pd4 Pd 0.88362 0.85322 0.64420 1.00000
  Pd5 Pd 0.56805 0.78260 0.92385 1.00000
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