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Pd6PtAu2

Alexandria ALEX

Alex-ID: agm005654115 · Space group: P2_1/c (#14)

Basic Information

Formula
Pd6PtAu2
Alex-ID
agm005654115
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
303.97
ų
Cell a
5.7399
Å
Cell b
6.0449
Å
Cell c
12.7651
Å
α angle
136.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd6PtAu2
Pd
12.00 · 66.7%
Pt
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-85.2288
eV
Raw total energy
-85.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
22.4021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1418_spg14

Decomposition

Pd3Au Pd3Pt2 PdAu

Computed at

2023-07-09 05:31:30.574417

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: agm005654115).

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 agm005654115
data_agm005654115
_cell_length_a     5.73993
_cell_length_b     6.04494
_cell_length_c     12.76512
_cell_angle_alpha  136.66293
_cell_angle_beta   90.00149
_cell_angle_gamma  89.99818
_cell_volume       303.96966
_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 0.86654 0.19093 0.75553 1.00000
  Pd2 Pd 0.39736 0.21482 0.50312 1.00000
  Pd3 Pd 0.31165 0.17519 0.04471 1.00000
  Pd4 Pd 0.81165 0.32483 0.45531 1.00000
  Pd5 Pd 0.89736 0.28516 0.99688 1.00000
  Pd6 Pd 0.36653 0.30900 0.74443 1.00000
  Pd7 Pd 0.13347 0.80907 0.24446 1.00000
  Pd8 Pd 0.60265 0.78519 0.49690 1.00000
  Pd9 Pd 0.68835 0.82483 0.95530 1.00000
  Pd10 Pd 0.18835 0.67514 0.54467 1.00000
  Pd11 Pd 0.10266 0.71483 0.00311 1.00000
  Pd12 Pd 0.63348 0.69101 0.25557 1.00000
  Pt1 Pt 0.50001 0.50000 0.00000 1.00000
  Pt2 Pt 0.00001 1.00000 0.50000 1.00000
  Au1 Au 0.45991 0.16531 0.25161 1.00000
  Au2 Au 0.95991 0.33470 0.24840 1.00000
  Au3 Au 0.04005 0.66527 0.75158 1.00000
  Au4 Au 0.54005 0.83472 0.74840 1.00000
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