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Ni2Pd6Au

Alexandria ALEX

Alex-ID: agm005674478 · Space group: C2/c (#15)

Basic Information

Formula
Ni2Pd6Au
Alex-ID
agm005674478
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.11
ų
Cell a
5.0995
Å
Cell b
8.5091
Å
Cell c
8.5091
Å
α angle
48.94
°
β angle
95.07
°
γ angle
95.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Pd6Au
Ni
4.00 · 22.2%
Pd
12.00 · 66.7%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
0.1206
eV/atom
Corrected total energy
-89.8334
eV
Raw total energy
-89.8334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
28.6729
Total magnetisation
6.6987
μB

Additional Information

Prototype ID

AB2C6_2170_spg15

Decomposition

Pd3Au Ni Pd

Computed at

2023-07-08 22:16:29.580107

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: agm005674478).

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 agm005674478
data_agm005674478
_cell_length_a     5.09952
_cell_length_b     8.50912
_cell_length_c     8.50912
_cell_angle_alpha  48.94364
_cell_angle_beta   95.07331
_cell_angle_gamma  95.07331
_cell_volume       277.10712
_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 0.46029 0.80145 0.65198 1.00000
  Ni2 Ni 0.03971 0.34802 0.19855 1.00000
  Ni3 Ni 0.53971 0.19855 0.34802 1.00000
  Ni4 Ni 0.96029 0.65198 0.80145 1.00000
  Pd1 Pd 0.62759 0.55366 0.60548 1.00000
  Pd2 Pd 0.87241 0.39452 0.44634 1.00000
  Pd3 Pd 0.37241 0.44634 0.39452 1.00000
  Pd4 Pd 0.12759 0.60548 0.55366 1.00000
  Pd5 Pd 0.85492 0.95205 0.40201 1.00000
  Pd6 Pd 0.64508 0.59799 0.04795 1.00000
  Pd7 Pd 0.14508 0.04795 0.59799 1.00000
  Pd8 Pd 0.35492 0.40201 0.95205 1.00000
  Pd9 Pd 0.16436 0.75488 0.01999 1.00000
  Pd10 Pd 0.33564 0.98001 0.24512 1.00000
  Pd11 Pd 0.83564 0.24512 0.98001 1.00000
  Pd12 Pd 0.66436 0.01999 0.75488 1.00000
  Au1 Au 0.25000 0.17330 0.82670 1.00000
  Au2 Au 0.75000 0.82670 0.17330 1.00000
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