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Zn5Pd

Alexandria ALEX

Alex-ID: agm002384875 · Space group: P-62m (#189)

Basic Information

Formula
Zn5Pd
Alex-ID
agm002384875
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
87.10
ų
Cell a
4.3714
Å
Cell b
4.7966
Å
Cell c
4.7966
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Pd
Zn
5.00 · 83.3%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-13.0059
eV
Raw total energy
-13.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

Zn7Pd Zn3Pd

Computed at

2019-05-19 16:21:06

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: agm002384875).

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 agm002384875
data_agm002384875
_cell_length_a     4.37143
_cell_length_b     4.79657
_cell_length_c     4.79657
_cell_angle_alpha  119.99545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       87.10360
_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 0.66659 0.66659 1.00000
  Zn2 Zn 0.50000 0.66662 0.00001 1.00000
  Zn3 Zn 0.00000 0.99981 0.33321 1.00000
  Zn4 Zn 0.50000 0.00001 0.66662 1.00000
  Zn5 Zn 0.00000 0.33321 0.99981 1.00000
  Pd1 Pd 0.50000 0.33340 0.33340 1.00000
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