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Zn4Cu6Pd

Alexandria ALEX

Alex-ID: agm003661863 · Space group: I-42m (#121)

Basic Information

Formula
Zn4Cu6Pd
Alex-ID
agm003661863
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
158.57
ų
Cell a
7.2549
Å
Cell b
7.2549
Å
Cell c
7.2549
Å
α angle
58.38
°
β angle
139.66
°
γ angle
139.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Cu6Pd
Zn
4.00 · 36.4%
Cu
6.00 · 54.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
0.0856
eV/atom
Corrected total energy
-34.3239
eV
Raw total energy
-34.3239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
3.8602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Zn3Pd Zn8Cu5 Cu

Computed at

2022-04-08 11:33:07.014339

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: agm003661863).

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 agm003661863
data_agm003661863
_cell_length_a     7.25489
_cell_length_b     7.25489
_cell_length_c     7.25489
_cell_angle_alpha  58.37703
_cell_angle_beta   139.65531
_cell_angle_gamma  139.65531
_cell_volume       158.57146
_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 1.00000 0.02712 0.63089 1.00000
  Zn2 Zn 0.39623 0.36911 0.36911 1.00000
  Zn3 Zn 1.00000 0.63089 0.02712 1.00000
  Zn4 Zn 0.60377 0.97288 0.97288 1.00000
  Cu1 Cu 1.00000 0.81206 0.44983 1.00000
  Cu2 Cu 1.00000 0.44983 0.81206 1.00000
  Cu3 Cu 0.63777 0.18794 0.18794 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.36223 0.55017 0.55017 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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