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Zn2Pd5

Alexandria ALEX

Alex-ID: agm003288461 · Space group: C2/c (#15)

Basic Information

Formula
Zn2Pd5
Alex-ID
agm003288461
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.46
ų
Cell a
4.6483
Å
Cell b
7.2646
Å
Cell c
6.6499
Å
α angle
95.05
°
β angle
110.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Pd5
Zn
4.00 · 28.6%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.3520
eV/atom
Corrected total energy
-61.9692
eV
Raw total energy
-61.9692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.3282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_159_spg15

Decomposition

ZnPd8 ZnPd2

Computed at

2022-01-15 21:58:59.750800

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: agm003288461).

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 agm003288461
data_agm003288461
_cell_length_a     4.64825
_cell_length_b     7.26461
_cell_length_c     6.64994
_cell_angle_alpha  95.05362
_cell_angle_beta   110.45648
_cell_angle_gamma  90.00000
_cell_volume       209.46089
_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 0.22601 0.39632 0.84562 1.00000
  Zn2 Zn 0.38038 0.10368 0.15438 1.00000
  Zn3 Zn 0.77399 0.60368 0.15438 1.00000
  Zn4 Zn 0.61962 0.89632 0.84562 1.00000
  Pd1 Pd 0.32523 0.45672 0.26604 1.00000
  Pd2 Pd 0.05919 0.04328 0.73396 1.00000
  Pd3 Pd 0.10077 0.67933 0.56538 1.00000
  Pd4 Pd 0.53540 0.82067 0.43462 1.00000
  Pd5 Pd 0.89923 0.32067 0.43462 1.00000
  Pd6 Pd 0.46460 0.17933 0.56538 1.00000
  Pd7 Pd 0.94081 0.95672 0.26604 1.00000
  Pd8 Pd 0.67477 0.54328 0.73396 1.00000
  Pd9 Pd 0.78358 0.25000 1.00000 1.00000
  Pd10 Pd 0.21642 0.75000 0.00000 1.00000
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