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Pd4Au9

Alexandria ALEX

Alex-ID: agm062779720 · Space group: C2/m (#12)

Basic Information

Formula
Pd4Au9
Alex-ID
agm062779720
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.91
ų
Cell a
4.9714
Å
Cell b
4.9714
Å
Cell c
11.9152
Å
α angle
87.60
°
β angle
92.40
°
γ angle
130.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Au9
Pd
4.00 · 30.8%
Au
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.0782
eV/atom
Corrected total energy
-51.2845
eV
Raw total energy
-51.2845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9_232_spg12

Decomposition

PdAu2 PdAu3

Computed at

2025-01-29 04:35:16

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: agm062779720).

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 agm062779720
data_agm062779720
_cell_length_a     4.97136
_cell_length_b     4.97136
_cell_length_c     11.91516
_cell_angle_alpha  87.59684
_cell_angle_beta   92.40316
_cell_angle_gamma  130.72988
_cell_volume       222.91457
_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 0.34757 0.65243 0.46197 1.00000
  Pd2 Pd 0.88231 0.11769 0.84485 1.00000
  Pd3 Pd 0.11769 0.88231 0.15515 1.00000
  Pd4 Pd 0.65243 0.34757 0.53803 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.04223 0.95777 0.38710 1.00000
  Au3 Au 0.42595 0.57405 0.23201 1.00000
  Au4 Au 0.57405 0.42595 0.76799 1.00000
  Au5 Au 0.95777 0.04223 0.61290 1.00000
  Au6 Au 0.73370 0.26630 0.31092 1.00000
  Au7 Au 0.19137 0.80863 0.92243 1.00000
  Au8 Au 0.26630 0.73370 0.68908 1.00000
  Au9 Au 0.80863 0.19137 0.07757 1.00000
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