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Pd7Au12

Alexandria ALEX

Alex-ID: agm065249783 · Space group: R-3 (#148)

Basic Information

Formula
Pd7Au12
Alex-ID
agm065249783
Elements
2
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
322.88
ų
Cell a
7.6193
Å
Cell b
7.6193
Å
Cell c
7.6193
Å
α angle
110.79
°
β angle
110.79
°
γ angle
110.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd7Au12
Pd
7.00 · 36.8%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-77.1534
eV
Raw total energy
-77.1534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
7.4155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B12_63_spg148

Decomposition

PdAu2 Pd5Au7

Computed at

2024-11-08 15:20:45.671248

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: agm065249783).

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 agm065249783
data_agm065249783
_cell_length_a     7.61931
_cell_length_b     7.61931
_cell_length_c     7.61931
_cell_angle_alpha  110.78524
_cell_angle_beta   110.78524
_cell_angle_gamma  110.78524
_cell_volume       322.88143
_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
  Pd1 Pd 0.63346 0.94906 0.42255 1.00000
  Pd2 Pd 0.57745 0.36654 0.05094 1.00000
  Pd3 Pd 0.05094 0.57745 0.36654 1.00000
  Pd4 Pd 0.36654 0.05094 0.57745 1.00000
  Pd5 Pd 0.42255 0.63346 0.94906 1.00000
  Pd6 Pd 0.94906 0.42255 0.63346 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.79126 0.68226 0.52525 1.00000
  Au2 Au 0.52525 0.79126 0.68226 1.00000
  Au3 Au 0.68226 0.52525 0.79126 1.00000
  Au4 Au 0.20874 0.31774 0.47475 1.00000
  Au5 Au 0.47475 0.20874 0.31774 1.00000
  Au6 Au 0.31774 0.47475 0.20874 1.00000
  Au7 Au 0.89269 0.83880 0.26196 1.00000
  Au8 Au 0.16120 0.73804 0.10731 1.00000
  Au9 Au 0.73804 0.10731 0.16120 1.00000
  Au10 Au 0.10731 0.16120 0.73804 1.00000
  Au11 Au 0.83880 0.26196 0.89269 1.00000
  Au12 Au 0.26196 0.89269 0.83880 1.00000
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