Navigation

HEAS Data Platform · Materials Science Database

Pa3(PdAu2)2

Alexandria ALEX

Alex-ID: agm005671746 · Space group: Cccm (#66)

Basic Information

Formula
Pa3(PdAu2)2
Alex-ID
agm005671746
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
367.53
ų
Cell a
6.1833
Å
Cell b
8.2827
Å
Cell c
8.2827
Å
α angle
60.05
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(PdAu2)2
Pa
6.00 · 33.3%
Pd
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5217
eV/atom
Corrected total energy
-113.3721
eV
Raw total energy
-113.3721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.1613
Total magnetisation
3.3456
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Pa3Au PaPd3 PaAu2

Computed at

2023-06-30 22:29:44.597931

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: agm005671746).

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 agm005671746
data_agm005671746
_cell_length_a     6.18327
_cell_length_b     8.28267
_cell_length_c     8.28267
_cell_angle_alpha  60.04609
_cell_angle_beta   90.00619
_cell_angle_gamma  90.00619
_cell_volume       367.52901
_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 0.75001 0.17121 0.17185 1.00000
  Pa2 Pa 0.74999 0.82815 0.82879 1.00000
  Pa3 Pa 0.24999 0.82879 0.82815 1.00000
  Pa4 Pa 0.25001 0.17185 0.17121 1.00000
  Pa5 Pa 0.25000 0.50018 0.49983 1.00000
  Pa6 Pa 0.75000 0.49983 0.50018 1.00000
  Pd1 Pd 0.50111 0.16634 0.49762 1.00000
  Pd2 Pd 0.99889 0.50238 0.83366 1.00000
  Pd3 Pd 0.49889 0.83366 0.50238 1.00000
  Pd4 Pd 0.00111 0.49762 0.16634 1.00000
  Au1 Au 0.49997 0.83590 0.16945 1.00000
  Au2 Au 0.00003 0.83055 0.16410 1.00000
  Au3 Au 0.50003 0.16410 0.83055 1.00000
  Au4 Au 0.99997 0.16945 0.83590 1.00000
  Au5 Au 0.00103 0.16818 0.50097 1.00000
  Au6 Au 0.49897 0.49903 0.83182 1.00000
  Au7 Au 0.99897 0.83182 0.49903 1.00000
  Au8 Au 0.50103 0.50097 0.16818 1.00000
Get direct link