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Zn2PdAu3

Alexandria ALEX

Alex-ID: agm032180784 · Space group: P-3m1 (#164)

Basic Information

Formula
Zn2PdAu3
Alex-ID
agm032180784
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
98.78
ų
Cell a
4.4600
Å
Cell b
4.4600
Å
Cell c
5.7342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2PdAu3
Zn
2.00 · 33.3%
Pd
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.2465
eV/atom
Corrected total energy
-19.0606
eV
Raw total energy
-19.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_63_spg8

Decomposition

ZnAu3 ZnPd

Computed at

2025-04-13 18:07:17

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: agm032180784).

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 agm032180784
data_agm032180784
_cell_length_a     4.45998
_cell_length_b     4.45998
_cell_length_c     5.73417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.77962
_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 0.66667 0.33333 0.70061 1.00000
  Zn2 Zn 0.33333 0.66667 0.29939 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.22795 1.00000
  Au3 Au 0.33333 0.66667 0.77205 1.00000
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