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CuPd18

Alexandria ALEX

Alex-ID: agm066651981 · Space group: R-3 (#148)

Basic Information

Formula
CuPd18
Alex-ID
agm066651981
Elements
2
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
290.67
ų
Cell a
7.3759
Å
Cell b
7.3759
Å
Cell c
7.3759
Å
α angle
110.96
°
β angle
110.96
°
γ angle
110.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPd18
Cu
1.00 · 5.3%
Pd
18.00 · 94.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-97.5825
eV
Raw total energy
-97.5825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.3482
Total magnetisation
3.0424
μB

Additional Information

Prototype ID

AB18_7_spg148

Decomposition

CuPd3 Pd

Computed at

2024-11-14 14:35:42.438534

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: agm066651981).

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 agm066651981
data_agm066651981
_cell_length_a     7.37590
_cell_length_b     7.37590
_cell_length_c     7.37590
_cell_angle_alpha  110.95738
_cell_angle_beta   110.95738
_cell_angle_gamma  110.95738
_cell_volume       290.66881
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.41888 0.63004 0.94712 1.00000
  Pd2 Pd 0.05288 0.58112 0.36996 1.00000
  Pd3 Pd 0.36996 0.05288 0.58112 1.00000
  Pd4 Pd 0.58112 0.36996 0.05288 1.00000
  Pd5 Pd 0.94712 0.41888 0.63004 1.00000
  Pd6 Pd 0.63004 0.94712 0.41888 1.00000
  Pd7 Pd 0.53031 0.79064 0.68657 1.00000
  Pd8 Pd 0.68657 0.53031 0.79064 1.00000
  Pd9 Pd 0.79064 0.68657 0.53031 1.00000
  Pd10 Pd 0.46969 0.20936 0.31343 1.00000
  Pd11 Pd 0.31343 0.46969 0.20936 1.00000
  Pd12 Pd 0.20936 0.31343 0.46969 1.00000
  Pd13 Pd 0.26144 0.89525 0.84520 1.00000
  Pd14 Pd 0.10475 0.15480 0.73856 1.00000
  Pd15 Pd 0.15480 0.73856 0.10475 1.00000
  Pd16 Pd 0.73856 0.10475 0.15480 1.00000
  Pd17 Pd 0.89525 0.84520 0.26144 1.00000
  Pd18 Pd 0.84520 0.26144 0.89525 1.00000
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