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PdAu2

Alexandria ALEX

Alex-ID: agm008041826 · Space group: I4_1/amd (#141)

Basic Information

Formula
PdAu2
Alex-ID
agm008041826
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
204.94
ų
Cell a
12.6930
Å
Cell b
12.6930
Å
Cell c
12.6930
Å
α angle
161.54
°
β angle
161.54
°
γ angle
26.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdAu2
Pd
4.00 · 33.3%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-48.0313
eV
Raw total energy
-48.0313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.9580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6800_spg15

Decomposition

PdAu2

Computed at

2024-11-30 21:08:13.346672

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: agm008041826).

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 agm008041826
data_agm008041826
_cell_length_a     12.69296
_cell_length_b     12.69296
_cell_length_c     12.69296
_cell_angle_alpha  161.54116
_cell_angle_beta   161.54116
_cell_angle_gamma  26.22020
_cell_volume       204.93815
_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 0.08376 0.08376 0.00000 1.00000
  Pd2 Pd 0.91624 0.91624 0.00000 1.00000
  Pd3 Pd 0.83376 0.33376 0.50000 1.00000
  Pd4 Pd 0.66624 0.16624 0.50000 1.00000
  Au1 Au 0.25027 0.25027 0.00000 1.00000
  Au2 Au 0.74973 0.74973 0.00000 1.00000
  Au3 Au 0.00027 0.50027 0.50000 1.00000
  Au4 Au 0.49973 0.99973 0.50000 1.00000
  Au5 Au 0.41560 0.41560 0.00000 1.00000
  Au6 Au 0.58440 0.58440 0.00000 1.00000
  Au7 Au 0.16560 0.66560 0.50000 1.00000
  Au8 Au 0.33440 0.83440 0.50000 1.00000
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