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Ni5HPd6

Alexandria ALEX

Alex-ID: agm007341346 · Space group: Cm (#8)

Basic Information

Formula
Ni5HPd6
Alex-ID
agm007341346
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
155.89
ų
Cell a
6.5574
Å
Cell b
6.5574
Å
Cell c
4.2714
Å
α angle
71.17
°
β angle
71.17
°
γ angle
100.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5HPd6
Ni
5.00 · 41.7%
H
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
0.1074
eV/atom
Corrected total energy
-62.0279
eV
Raw total energy
-62.0279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
17.4987
Total magnetisation
5.0097
μB

Additional Information

Prototype ID

AB5C6_113_spg8

Decomposition

HPd Ni Pd

Computed at

2024-06-24 12:02:23.295491

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: agm007341346).

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 agm007341346
data_agm007341346
_cell_length_a     6.55740
_cell_length_b     6.55740
_cell_length_c     4.27142
_cell_angle_alpha  71.16745
_cell_angle_beta   71.16745
_cell_angle_gamma  100.49787
_cell_volume       155.89452
_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 0.24248 0.79398 0.47250 1.00000
  Ni2 Ni 0.40327 0.65599 0.96270 1.00000
  Ni3 Ni 0.51576 0.51576 0.47329 1.00000
  Ni4 Ni 0.65599 0.40327 0.96270 1.00000
  Ni5 Ni 0.79398 0.24248 0.47250 1.00000
  H1 H 0.74944 0.74944 0.34360 1.00000
  Pd1 Pd 0.05791 0.37225 0.77708 1.00000
  Pd2 Pd 0.65524 0.99127 0.16540 1.00000
  Pd3 Pd 0.22223 0.22223 0.27009 1.00000
  Pd4 Pd 0.84017 0.84017 0.65764 1.00000
  Pd5 Pd 0.37225 0.05791 0.77708 1.00000
  Pd6 Pd 0.99127 0.65524 0.16540 1.00000
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