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Cu7NiPd4

Alexandria ALEX

Alex-ID: agm003666499 · Space group: C2/m (#12)

Basic Information

Formula
Cu7NiPd4
Alex-ID
agm003666499
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.45
ų
Cell a
4.4815
Å
Cell b
7.3213
Å
Cell c
6.2712
Å
α angle
105.68
°
β angle
69.06
°
γ angle
72.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu7NiPd4
Cu
7.00 · 58.3%
Ni
1.00 · 8.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
0.1549
eV/atom
Corrected total energy
-53.8165
eV
Raw total energy
-53.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.7412
Total magnetisation
0.1548
μB

Additional Information

Prototype ID

AB4C7_106_spg12

Decomposition

Cu7Pd5 Cu2Pd Ni

Computed at

2022-04-20 13:30:46.636977

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: agm003666499).

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 agm003666499
data_agm003666499
_cell_length_a     4.48150
_cell_length_b     7.32134
_cell_length_c     6.27117
_cell_angle_alpha  105.67516
_cell_angle_beta   69.06494
_cell_angle_gamma  72.17821
_cell_volume       165.45087
_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
  Cu1 Cu 0.86975 0.69184 0.56866 1.00000
  Cu2 Cu 0.13025 0.30816 0.43134 1.00000
  Cu3 Cu 0.00907 0.77410 0.20775 1.00000
  Cu4 Cu 0.99093 0.22590 0.79225 1.00000
  Cu5 Cu 0.33882 0.59377 0.72858 1.00000
  Cu6 Cu 0.50000 0.00000 0.00000 1.00000
  Cu7 Cu 0.66118 0.40623 0.27142 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66753 0.15341 0.51153 1.00000
  Pd2 Pd 0.33247 0.84659 0.48847 1.00000
  Pd3 Pd 0.70389 0.62185 0.97037 1.00000
  Pd4 Pd 0.29611 0.37815 0.02963 1.00000
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