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ZnCu5Pd6

Alexandria ALEX

Alex-ID: agm003676673 · Space group: Cmmm (#65)

Basic Information

Formula
ZnCu5Pd6
Alex-ID
agm003676673
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.19
ų
Cell a
7.4146
Å
Cell b
4.2787
Å
Cell c
6.7533
Å
α angle
71.86
°
β angle
79.66
°
γ angle
54.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu5Pd6
Zn
1.00 · 8.3%
Cu
5.00 · 41.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.1945
eV/atom
Corrected total energy
-55.5692
eV
Raw total energy
-55.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

ZnCu5Pd6

Computed at

2022-04-28 02:55:59.678484

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: agm003676673).

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 agm003676673
data_agm003676673
_cell_length_a     7.41459
_cell_length_b     4.27868
_cell_length_c     6.75330
_cell_angle_alpha  71.86131
_cell_angle_beta   79.66436
_cell_angle_gamma  54.71206
_cell_volume       166.18960
_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 0.50000 0.16631 0.66733 1.00000
  Cu2 Cu 0.99995 0.33181 0.33727 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00005 0.66819 0.66273 1.00000
  Cu5 Cu 0.50000 0.83369 0.33267 1.00000
  Pd1 Pd 0.74926 0.08440 0.33295 1.00000
  Pd2 Pd 0.25060 0.58307 0.33297 1.00000
  Pd3 Pd 0.24909 0.25084 0.00003 1.00000
  Pd4 Pd 0.75091 0.74916 0.99997 1.00000
  Pd5 Pd 0.74940 0.41693 0.66703 1.00000
  Pd6 Pd 0.25074 0.91560 0.66705 1.00000
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