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PaPd3Au2

Alexandria ALEX

Alex-ID: agm005663744 · Space group: Fddd (#70)

Basic Information

Formula
PaPd3Au2
Alex-ID
agm005663744
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
216.56
ų
Cell a
5.6589
Å
Cell b
5.2047
Å
Cell c
9.2057
Å
α angle
80.39
°
β angle
72.10
°
γ angle
57.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaPd3Au2
Pa
2.00 · 16.7%
Pd
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.4776
eV/atom
Corrected total energy
-68.9948
eV
Raw total energy
-68.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.9030
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3_1028_spg15

Decomposition

PaPd6Au5 PaAu4 PaPd3

Computed at

2023-08-29 19:25:00.453990

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: agm005663744).

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 agm005663744
data_agm005663744
_cell_length_a     5.65893
_cell_length_b     5.20471
_cell_length_c     9.20574
_cell_angle_alpha  80.38519
_cell_angle_beta   72.09994
_cell_angle_gamma  57.06861
_cell_volume       216.55594
_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
  Pa1 Pa 0.12443 0.75000 0.25000 1.00000
  Pa2 Pa 0.87557 0.25000 0.75000 1.00000
  Pd1 Pd 0.37520 0.25000 0.75000 1.00000
  Pd2 Pd 0.62480 0.75000 0.25000 1.00000
  Pd3 Pd 0.29612 0.74983 0.90826 1.00000
  Pd4 Pd 0.95421 0.75017 0.59174 1.00000
  Pd5 Pd 0.04579 0.24983 0.40826 1.00000
  Pd6 Pd 0.70388 0.25017 0.09174 1.00000
  Au1 Au 0.53598 0.25026 0.42746 1.00000
  Au2 Au 0.78630 0.75026 0.92746 1.00000
  Au3 Au 0.21370 0.24974 0.07254 1.00000
  Au4 Au 0.46402 0.74974 0.57254 1.00000
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