Navigation

HEAS Data Platform · Materials Science Database

Cr(Pd2Au)3

Alexandria ALEX

Alex-ID: agm003569413 · Space group: P-31m (#162)

Basic Information

Formula
Cr(Pd2Au)3
Alex-ID
agm003569413
Elements
3
Sites
10
Space group
P-31m (#162)
Crystal system
trigonal
Volume
166.77
ų
Cell a
5.2138
Å
Cell b
5.2138
Å
Cell c
7.0841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Pd2Au)3
Cr
1.00 · 10.0%
Pd
6.00 · 60.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-49.6614
eV
Raw total energy
-49.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7045
Total magnetisation
2.0073
μB

Additional Information

Prototype ID

AB3C6_426_spg191

Decomposition

PdAu CrPd3

Computed at

2022-03-28 23:26:17.137540

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: agm003569413).

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 agm003569413
data_agm003569413
_cell_length_a     5.21376
_cell_length_b     5.21376
_cell_length_c     7.08406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.76900
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.60645 0.60645 0.82256 1.00000
  Pd2 Pd 0.00000 0.39355 0.82256 1.00000
  Pd3 Pd 0.39355 0.00000 0.82256 1.00000
  Pd4 Pd 0.00000 0.60645 0.17744 1.00000
  Pd5 Pd 0.39355 0.39355 0.17744 1.00000
  Pd6 Pd 0.60645 0.00000 0.17744 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.66667 0.33333 0.50000 1.00000
  Au3 Au 0.33333 0.66667 0.50000 1.00000
Get direct link