Navigation

HEAS Data Platform · Materials Science Database

Pd5Au7

Alexandria ALEX

Alex-ID: agm007841111 · Space group: Cm (#8)

Basic Information

Formula
Pd5Au7
Alex-ID
agm007841111
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
202.53
ų
Cell a
6.4484
Å
Cell b
6.4484
Å
Cell c
9.1168
Å
α angle
64.65
°
β angle
64.65
°
γ angle
36.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5Au7
Pd
5.00 · 41.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.0653
eV/atom
Corrected total energy
-49.6891
eV
Raw total energy
-49.6891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_139_spg8

Decomposition

Pd5Au7

Computed at

2024-04-23 17:01:49.117871

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: agm007841111).

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 agm007841111
data_agm007841111
_cell_length_a     6.44837
_cell_length_b     6.44837
_cell_length_c     9.11684
_cell_angle_alpha  64.65305
_cell_angle_beta   64.65305
_cell_angle_gamma  36.77141
_cell_volume       202.52908
_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 0.33145 0.33145 0.00094 1.00000
  Pd2 Pd 0.08407 0.08407 0.24677 1.00000
  Pd3 Pd 0.66641 0.66641 0.00250 1.00000
  Pd4 Pd 0.24951 0.24951 0.75246 1.00000
  Pd5 Pd 0.41888 0.41888 0.24700 1.00000
  Au1 Au 0.00168 0.00168 0.00400 1.00000
  Au2 Au 0.58376 0.58376 0.75492 1.00000
  Au3 Au 0.16761 0.16761 0.49763 1.00000
  Au4 Au 0.75079 0.75079 0.24322 1.00000
  Au5 Au 0.91152 0.91152 0.75676 1.00000
  Au6 Au 0.49897 0.49897 0.49746 1.00000
  Au7 Au 0.83491 0.83491 0.49634 1.00000
Get direct link