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Cu(Ag2Pd)4

Alexandria ALEX

Alex-ID: agm098136282 · Space group: Amm2 (#38)

Basic Information

Formula
Cu(Ag2Pd)4
Alex-ID
agm098136282
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
231.81
ų
Cell a
8.0165
Å
Cell b
8.0165
Å
Cell c
4.1447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Ag2Pd)4
Cu
1.00 · 7.7%
Ag
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-46.2627
eV
Raw total energy
-46.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ag3Pd Ag2Pd Cu2Pd

Computed at

2025-06-15 04:02:39

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: agm098136282).

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 agm098136282
data_agm098136282
_cell_length_a     8.01646
_cell_length_b     8.01646
_cell_length_c     4.14466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.50357
_cell_volume       231.81173
_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 0.96437 0.03563 0.50000 1.00000
  Ag1 Ag 0.85478 0.14522 0.00000 1.00000
  Ag2 Ag 0.33104 0.20572 0.50000 1.00000
  Ag3 Ag 0.36779 0.63221 0.00000 1.00000
  Ag4 Ag 0.79428 0.66896 0.50000 1.00000
  Ag5 Ag 0.11994 0.40706 0.50000 1.00000
  Ag6 Ag 0.71393 0.28607 0.50000 1.00000
  Ag7 Ag 0.59294 0.88006 0.50000 1.00000
  Ag8 Ag 0.20611 0.79389 0.50000 1.00000
  Pd1 Pd 0.06684 0.93316 0.00000 1.00000
  Pd2 Pd 0.45610 0.03577 0.00000 1.00000
  Pd3 Pd 0.56894 0.43106 0.00000 1.00000
  Pd4 Pd 0.96423 0.54390 0.00000 1.00000
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