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ZnCu3Pd4

Alexandria ALEX

Alex-ID: agm032243837 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ZnCu3Pd4
Alex-ID
agm032243837
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.17
ų
Cell a
7.4144
Å
Cell b
7.4144
Å
Cell c
7.4144
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu3Pd4
Zn
1.00 · 12.5%
Cu
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2477
eV/atom
Corrected total energy
-36.5111
eV
Raw total energy
-36.5111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

ZnCu3Pd4

Computed at

2024-12-26 11:51:45

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: agm032243837).

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 agm032243837
data_agm032243837
_cell_length_a     7.41444
_cell_length_b     7.41444
_cell_length_c     7.41444
_cell_angle_alpha  33.59565
_cell_angle_beta   33.59565
_cell_angle_gamma  33.59565
_cell_volume       111.16597
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.24870 0.24870 0.24870 1.00000
  Cu2 Cu 0.75130 0.75130 0.75130 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.62519 0.62519 0.62519 1.00000
  Pd2 Pd 0.12465 0.12465 0.12465 1.00000
  Pd3 Pd 0.87535 0.87535 0.87535 1.00000
  Pd4 Pd 0.37481 0.37481 0.37481 1.00000
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