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Cu(NiPd3)2

Alexandria ALEX

Alex-ID: agm005643923 · Space group: Fmmm (#69)

Basic Information

Formula
Cu(NiPd3)2
Alex-ID
agm005643923
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
127.39
ų
Cell a
3.9172
Å
Cell b
5.8721
Å
Cell c
6.1926
Å
α angle
83.92
°
β angle
71.56
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(NiPd3)2
Cu
1.00 · 11.1%
Ni
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-46.9086
eV
Raw total energy
-46.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
15.1956
Total magnetisation
3.4316
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

CuPd3 Pd Ni

Computed at

2023-07-08 21:17:56.844185

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: agm005643923).

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 agm005643923
data_agm005643923
_cell_length_a     3.91723
_cell_length_b     5.87206
_cell_length_c     6.19263
_cell_angle_alpha  83.92499
_cell_angle_beta   71.56184
_cell_angle_gamma  70.51575
_cell_volume       127.39323
_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 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.33289 0.49993 0.83430 1.00000
  Ni2 Ni 0.66711 0.50007 0.16570 1.00000
  Pd1 Pd 0.99048 0.18498 0.83406 1.00000
  Pd2 Pd 0.32460 0.18482 0.16598 1.00000
  Pd3 Pd 0.67540 0.81518 0.83402 1.00000
  Pd4 Pd 0.34213 0.81579 0.49995 1.00000
  Pd5 Pd 0.65787 0.18421 0.50005 1.00000
  Pd6 Pd 0.00952 0.81502 0.16594 1.00000
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