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Zn2Pd6Au

Alexandria ALEX

Alex-ID: agm005644960 · Space group: Fmmm (#69)

Basic Information

Formula
Zn2Pd6Au
Alex-ID
agm005644960
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
137.91
ų
Cell a
4.1053
Å
Cell b
5.8128
Å
Cell c
6.5092
Å
α angle
83.61
°
β angle
71.62
°
γ angle
69.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Pd6Au
Zn
2.00 · 22.2%
Pd
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-39.6125
eV
Raw total energy
-39.6125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

PdAu Pd3Au ZnPd2

Computed at

2023-07-10 16:26:42.668497

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: agm005644960).

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 agm005644960
data_agm005644960
_cell_length_a     4.10532
_cell_length_b     5.81278
_cell_length_c     6.50924
_cell_angle_alpha  83.60639
_cell_angle_beta   71.61842
_cell_angle_gamma  69.32120
_cell_volume       137.90994
_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 0.33798 0.50000 0.82404 1.00000
  Zn2 Zn 0.66202 0.50001 0.17596 1.00000
  Pd1 Pd 0.98722 0.18201 0.84355 1.00000
  Pd2 Pd 0.33077 0.18199 0.15646 1.00000
  Pd3 Pd 0.66923 0.81801 0.84354 1.00000
  Pd4 Pd 0.33238 0.83522 0.50002 1.00000
  Pd5 Pd 0.66762 0.16478 0.49998 1.00000
  Pd6 Pd 0.01278 0.81799 0.15645 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
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