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Zn2PdAu6

Alexandria ALEX

Alex-ID: agm005675084 · Space group: C2/m (#12)

Basic Information

Formula
Zn2PdAu6
Alex-ID
agm005675084
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.16
ų
Cell a
3.7817
Å
Cell b
6.6306
Å
Cell c
6.6264
Å
α angle
105.21
°
β angle
106.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2PdAu6
Zn
2.00 · 22.2%
Pd
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-28.9044
eV
Raw total energy
-28.9044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
2.8275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1029_spg12

Decomposition

ZnPdAu2 ZnAu3 Au

Computed at

2023-07-10 16:21:36.151911

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: agm005675084).

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 agm005675084
data_agm005675084
_cell_length_a     3.78165
_cell_length_b     6.63059
_cell_length_c     6.62642
_cell_angle_alpha  105.21296
_cell_angle_beta   106.57956
_cell_angle_gamma  89.99998
_cell_volume       153.16174
_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 0.94827 0.19242 0.89654 1.00000
  Zn2 Zn 0.05173 0.80758 0.10346 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.39854 0.84539 0.79709 1.00000
  Au2 Au 0.60146 0.15461 0.20291 1.00000
  Au3 Au 0.71204 0.83263 0.42409 1.00000
  Au4 Au 0.16550 0.49465 0.33099 1.00000
  Au5 Au 0.28796 0.16737 0.57591 1.00000
  Au6 Au 0.83450 0.50535 0.66901 1.00000
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