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Ni2Pd5

Alexandria ALEX

Alex-ID: agm010021047 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Pd5
Alex-ID
agm010021047
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.10
ų
Cell a
4.7609
Å
Cell b
4.7609
Å
Cell c
5.9659
Å
α angle
84.12
°
β angle
95.88
°
γ angle
131.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Pd5
Ni
2.00 · 28.6%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-37.3489
eV
Raw total energy
-37.3489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.3968
Total magnetisation
3.3815
μB

Additional Information

Prototype ID

A2B5_98_spg139

Decomposition

Pd Ni

Computed at

2025-06-26 02:10:25

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: agm010021047).

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 agm010021047
data_agm010021047
_cell_length_a     4.76088
_cell_length_b     4.76088
_cell_length_c     5.96589
_cell_angle_alpha  84.12080
_cell_angle_beta   95.87920
_cell_angle_gamma  131.84223
_cell_volume       100.10269
_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 0.86377 0.13623 0.57071 1.00000
  Ni2 Ni 0.13623 0.86377 0.42929 1.00000
  Pd1 Pd 0.41881 0.58119 0.29814 1.00000
  Pd2 Pd 0.58119 0.41881 0.70186 1.00000
  Pd3 Pd 0.70992 0.29008 0.16001 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.29008 0.70992 0.83999 1.00000
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