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ZnPd3Au4

Alexandria ALEX

Alex-ID: agm017485816 · Space group: Immm (#71)

Basic Information

Formula
ZnPd3Au4
Alex-ID
agm017485816
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
131.96
ų
Cell a
8.4041
Å
Cell b
8.4041
Å
Cell c
8.4041
Å
α angle
152.23
°
β angle
151.44
°
γ angle
40.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPd3Au4
Zn
1.00 · 12.5%
Pd
3.00 · 37.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.1965
eV/atom
Corrected total energy
-31.5380
eV
Raw total energy
-31.5380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1502
eV
DOS at Fermi level
2.0746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_366_spg12

Decomposition

PdAu3 ZnPd2Au

Computed at

2025-07-01 15:41:30

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: agm017485816).

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 agm017485816
data_agm017485816
_cell_length_a     8.40411
_cell_length_b     8.40411
_cell_length_c     8.40411
_cell_angle_alpha  152.22587
_cell_angle_beta   151.44261
_cell_angle_gamma  40.25907
_cell_volume       131.96268
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.38107 0.88107 0.50000 1.00000
  Pd3 Pd 0.61893 0.11893 0.50000 1.00000
  Au1 Au 0.75034 0.75034 0.00000 1.00000
  Au2 Au 0.24966 0.24966 0.00000 1.00000
  Au3 Au 0.88016 0.38016 0.50000 1.00000
  Au4 Au 0.11984 0.61984 0.50000 1.00000
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