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Zn3(PdAu)2

Alexandria ALEX

Alex-ID: agm003308342 · Space group: P2_1/c (#14)

Basic Information

Formula
Zn3(PdAu)2
Alex-ID
agm003308342
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
236.40
ų
Cell a
4.3126
Å
Cell b
9.1273
Å
Cell c
6.0066
Å
α angle
90.00
°
β angle
89.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3(PdAu)2
Zn
6.00 · 42.9%
Pd
4.00 · 28.6%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.2364
eV/atom
Corrected total energy
-44.8593
eV
Raw total energy
-44.8593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
4.1152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_404_spg14

Decomposition

Zn2Au3 ZnAu3 ZnPd

Computed at

2022-02-04 01:40:32.957144

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: agm003308342).

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 agm003308342
data_agm003308342
_cell_length_a     4.31265
_cell_length_b     9.12726
_cell_length_c     6.00657
_cell_angle_alpha  90.00000
_cell_angle_beta   89.00975
_cell_angle_gamma  90.00000
_cell_volume       236.39903
_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 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.48169 0.89388 0.67987 1.00000
  Zn4 Zn 0.01831 0.39388 0.32013 1.00000
  Zn5 Zn 0.98169 0.60612 0.67987 1.00000
  Zn6 Zn 0.51831 0.10612 0.32013 1.00000
  Pd1 Pd 0.99700 0.64198 0.09917 1.00000
  Pd2 Pd 0.49700 0.85802 0.09917 1.00000
  Pd3 Pd 0.50300 0.14198 0.90083 1.00000
  Pd4 Pd 0.00300 0.35802 0.90083 1.00000
  Au1 Au 0.51286 0.35994 0.57995 1.00000
  Au2 Au 0.98714 0.85994 0.42005 1.00000
  Au3 Au 0.01286 0.14006 0.57995 1.00000
  Au4 Au 0.48714 0.64006 0.42005 1.00000
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