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Na(PdAu3)2

Alexandria ALEX

Alex-ID: agm005651031 · Space group: P-1 (#2)

Basic Information

Formula
Na(PdAu3)2
Alex-ID
agm005651031
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.28
ų
Cell a
5.0588
Å
Cell b
5.0708
Å
Cell c
6.4872
Å
α angle
83.10
°
β angle
75.26
°
γ angle
80.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(PdAu3)2
Na
1.00 · 11.1%
Pd
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.1095
eV/atom
Corrected total energy
-32.3545
eV
Raw total energy
-32.3545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1169_spg2

Decomposition

PdAu2 NaAu2

Computed at

2023-07-08 19:53:44.990573

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: agm005651031).

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 agm005651031
data_agm005651031
_cell_length_a     5.05880
_cell_length_b     5.07079
_cell_length_c     6.48722
_cell_angle_alpha  83.09564
_cell_angle_beta   75.25886
_cell_angle_gamma  80.72004
_cell_volume       158.27977
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.76978 0.05735 0.38906 1.00000
  Pd2 Pd 0.23022 0.94265 0.61094 1.00000
  Au1 Au 0.88780 0.27505 0.95297 1.00000
  Au2 Au 0.67440 0.83807 0.82232 1.00000
  Au3 Au 0.32560 0.16193 0.17768 1.00000
  Au4 Au 0.55229 0.61486 0.27858 1.00000
  Au5 Au 0.44771 0.38514 0.72142 1.00000
  Au6 Au 0.11220 0.72495 0.04703 1.00000
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