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ZnCu4Pd

Alexandria ALEX

Alex-ID: agm005844564 · Space group: C2/m (#12)

Basic Information

Formula
ZnCu4Pd
Alex-ID
agm005844564
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.36
ų
Cell a
3.7160
Å
Cell b
4.5622
Å
Cell c
5.2738
Å
α angle
107.00
°
β angle
90.00
°
γ angle
114.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu4Pd
Zn
1.00 · 16.7%
Cu
4.00 · 66.7%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.0901
eV/atom
Corrected total energy
-23.6516
eV
Raw total energy
-23.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
1.5945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

Cu ZnPd

Computed at

2023-07-28 03:42:58.570043

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: agm005844564).

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 agm005844564
data_agm005844564
_cell_length_a     3.71599
_cell_length_b     4.56217
_cell_length_c     5.27383
_cell_angle_alpha  107.00018
_cell_angle_beta   89.99995
_cell_angle_gamma  114.03297
_cell_volume       77.35941
_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 0.50000 1.00000
  Cu1 Cu 0.33256 0.66513 0.16944 1.00000
  Cu2 Cu 0.66744 0.33487 0.83056 1.00000
  Cu3 Cu 0.32822 0.65645 0.66201 1.00000
  Cu4 Cu 0.67178 0.34355 0.33799 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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