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Cu4AgPd7

Alexandria ALEX

Alex-ID: agm003666490 · Space group: C2/m (#12)

Basic Information

Formula
Cu4AgPd7
Alex-ID
agm003666490
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.21
ų
Cell a
4.8418
Å
Cell b
8.2759
Å
Cell c
5.5952
Å
α angle
81.31
°
β angle
64.36
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4AgPd7
Cu
4.00 · 33.3%
Ag
1.00 · 8.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3192
eV/atom
Formation energy
0.2531
eV/atom
Corrected total energy
-52.8038
eV
Raw total energy
-52.8038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

CuPd2 AgPd CuPd

Computed at

2022-04-08 20:29:20.549178

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: agm003666490).

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 agm003666490
data_agm003666490
_cell_length_a     4.84175
_cell_length_b     8.27591
_cell_length_c     5.59516
_cell_angle_alpha  81.31212
_cell_angle_beta   64.36265
_cell_angle_gamma  72.99105
_cell_volume       193.20632
_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 0.56692 0.23325 0.63290 1.00000
  Cu2 Cu 0.43308 0.76675 0.36710 1.00000
  Cu3 Cu 0.71944 0.68473 0.87638 1.00000
  Cu4 Cu 0.28056 0.31527 0.12362 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78726 0.91737 0.50811 1.00000
  Pd2 Pd 0.21274 0.08263 0.49189 1.00000
  Pd3 Pd 0.04161 0.62013 0.29666 1.00000
  Pd4 Pd 0.95839 0.37987 0.70334 1.00000
  Pd5 Pd 0.34068 0.55779 0.76086 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.65932 0.44221 0.23914 1.00000
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