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Zn13Pd2

Alexandria ALEX

Alex-ID: agm005529338 · Space group: R-3m (#166)

Basic Information

Formula
Zn13Pd2
Alex-ID
agm005529338
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
278.45
ų
Cell a
7.2019
Å
Cell b
7.2019
Å
Cell c
7.4643
Å
α angle
61.16
°
β angle
61.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn13Pd2
Zn
13.00 · 86.7%
Pd
2.00 · 13.3%

Energy & Stability

Energy above hull
0.2137
eV/atom
Formation energy
0.0186
eV/atom
Corrected total energy
-26.7240
eV
Raw total energy
-26.7240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

Zn7Pd Zn3Pd

Computed at

2023-05-30 00:30:48.588820

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: agm005529338).

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 agm005529338
data_agm005529338
_cell_length_a     7.20186
_cell_length_b     7.20186
_cell_length_c     7.46434
_cell_angle_alpha  61.15653
_cell_angle_beta   61.15653
_cell_angle_gamma  60.00000
_cell_volume       278.44575
_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 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.14328 0.51484 0.82704 1.00000
  Zn3 Zn 0.51484 0.51484 0.82704 1.00000
  Zn4 Zn 0.51484 0.14328 0.82704 1.00000
  Zn5 Zn 0.48516 0.85672 0.17296 1.00000
  Zn6 Zn 0.85672 0.48516 0.17296 1.00000
  Zn7 Zn 0.48516 0.48516 0.17296 1.00000
  Zn8 Zn 0.09604 0.73482 0.43433 1.00000
  Zn9 Zn 0.73482 0.73482 0.43433 1.00000
  Zn10 Zn 0.73482 0.09604 0.43433 1.00000
  Zn11 Zn 0.26518 0.90396 0.56567 1.00000
  Zn12 Zn 0.90396 0.26518 0.56567 1.00000
  Zn13 Zn 0.26518 0.26518 0.56567 1.00000
  Pd1 Pd 0.73180 0.73180 0.80459 1.00000
  Pd2 Pd 0.26820 0.26820 0.19541 1.00000
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