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Cu3AgPd6

Alexandria ALEX

Alex-ID: agm003580025 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cu3AgPd6
Alex-ID
agm003580025
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
309.04
ų
Cell a
7.1989
Å
Cell b
6.1214
Å
Cell c
7.0201
Å
α angle
90.00
°
β angle
92.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3AgPd6
Cu
6.00 · 30.0%
Ag
2.00 · 10.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-90.9040
eV
Raw total energy
-90.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
23.5691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_267_spg14

Decomposition

CuPd2 AgPd CuPd

Computed at

2022-03-29 01:07:47.560599

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: agm003580025).

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 agm003580025
data_agm003580025
_cell_length_a     7.19890
_cell_length_b     6.12135
_cell_length_c     7.02007
_cell_angle_alpha  90.00000
_cell_angle_beta   92.57617
_cell_angle_gamma  90.00000
_cell_volume       309.04095
_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 0.54879 0.79572 0.76532 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.45121 0.20428 0.23468 1.00000
  Cu4 Cu 0.04879 0.70428 0.26532 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.95121 0.29572 0.73468 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.65428 0.14770 0.93644 1.00000
  Pd2 Pd 0.66486 0.10132 0.55565 1.00000
  Pd3 Pd 0.80286 0.34811 0.26175 1.00000
  Pd4 Pd 0.19714 0.65189 0.73825 1.00000
  Pd5 Pd 0.33514 0.89868 0.44435 1.00000
  Pd6 Pd 0.34572 0.85230 0.06356 1.00000
  Pd7 Pd 0.15428 0.35230 0.43644 1.00000
  Pd8 Pd 0.16486 0.39868 0.05565 1.00000
  Pd9 Pd 0.30286 0.15189 0.76175 1.00000
  Pd10 Pd 0.69714 0.84811 0.23825 1.00000
  Pd11 Pd 0.83514 0.60132 0.94435 1.00000
  Pd12 Pd 0.84572 0.64770 0.56356 1.00000
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