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CuAg4Pd

Alexandria ALEX

Alex-ID: agm005752328 · Space group: C2/m (#12)

Basic Information

Formula
CuAg4Pd
Alex-ID
agm005752328
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.64
ų
Cell a
4.9625
Å
Cell b
4.9621
Å
Cell c
4.9551
Å
α angle
80.63
°
β angle
80.63
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg4Pd
Cu
1.00 · 16.7%
Ag
4.00 · 66.7%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-20.5380
eV
Raw total energy
-20.5380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

Ag3Pd Cu2Pd Ag

Computed at

2023-07-28 04:07:31.581123

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: agm005752328).

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 agm005752328
data_agm005752328
_cell_length_a     4.96248
_cell_length_b     4.96205
_cell_length_c     4.95513
_cell_angle_alpha  80.62734
_cell_angle_beta   80.63168
_cell_angle_gamma  120.22756
_cell_volume       99.63825
_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 0.49814 0.00272 0.00141 1.00000
  Ag1 Ag 0.33483 0.16594 0.50132 1.00000
  Ag2 Ag 0.66146 0.83943 0.50123 1.00000
  Ag3 Ag 0.83305 0.66775 0.00129 1.00000
  Ag4 Ag 0.16324 0.33775 0.00124 1.00000
  Pd1 Pd 0.99812 0.50268 0.50128 1.00000
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