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Ni2(HPd)5

Alexandria ALEX

Alex-ID: agm003374050 · Space group: C2/m (#12)

Basic Information

Formula
Ni2(HPd)5
Alex-ID
agm003374050
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.43
ų
Cell a
2.7773
Å
Cell b
4.8599
Å
Cell c
9.2413
Å
α angle
106.09
°
β angle
90.00
°
γ angle
106.60
°

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
0.1045
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-54.1508
eV
Raw total energy
-54.1508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3899
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

HPd Ni

Computed at

2022-02-08 18:08:16.183476

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: agm003374050).

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 agm003374050
data_agm003374050
_cell_length_a     2.77731
_cell_length_b     4.85986
_cell_length_c     9.24135
_cell_angle_alpha  106.08695
_cell_angle_beta   90.00000
_cell_angle_gamma  106.60305
_cell_volume       114.42697
_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 0.04159 0.08319 0.78266 1.00000
  Ni2 Ni 0.95841 0.91681 0.21734 1.00000
  H1 H 0.09480 0.18960 0.38847 1.00000
  H2 H 0.64594 0.29188 0.84215 1.00000
  H3 H 0.35406 0.70812 0.15785 1.00000
  H4 H 0.90520 0.81040 0.61153 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.64983 0.29965 0.05760 1.00000
  Pd3 Pd 0.72627 0.45253 0.35840 1.00000
  Pd4 Pd 0.27373 0.54747 0.64160 1.00000
  Pd5 Pd 0.35017 0.70035 0.94240 1.00000
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