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Zn8Cu2Pd

Alexandria ALEX

Alex-ID: agm003519081 · Space group: C2/m (#12)

Basic Information

Formula
Zn8Cu2Pd
Alex-ID
agm003519081
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.77
ų
Cell a
4.4578
Å
Cell b
6.7854
Å
Cell c
6.8241
Å
α angle
60.19
°
β angle
78.77
°
γ angle
66.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8Cu2Pd
Zn
8.00 · 72.7%
Cu
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.0382
eV/atom
Corrected total energy
-24.1592
eV
Raw total energy
-24.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
2.9144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Zn35Cu17 Zn7Pd Zn3Pd

Computed at

2022-03-15 01:50:53.648651

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: agm003519081).

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 agm003519081
data_agm003519081
_cell_length_a     4.45777
_cell_length_b     6.78540
_cell_length_c     6.82410
_cell_angle_alpha  60.18740
_cell_angle_beta   78.76618
_cell_angle_gamma  66.93042
_cell_volume       164.77390
_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 0.85837 0.09426 0.22569 1.00000
  Zn2 Zn 0.85837 0.31995 0.77431 1.00000
  Zn3 Zn 0.29717 0.40483 1.00000 1.00000
  Zn4 Zn 0.50000 0.78238 0.43524 1.00000
  Zn5 Zn 0.50000 0.21762 0.56476 1.00000
  Zn6 Zn 0.70283 0.59517 0.00000 1.00000
  Zn7 Zn 0.14163 0.68005 0.22569 1.00000
  Zn8 Zn 0.14163 0.90574 0.77431 1.00000
  Cu1 Cu 1.00000 0.30456 0.39088 1.00000
  Cu2 Cu 0.00000 0.69544 0.60912 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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