Navigation

HEAS Data Platform · Materials Science Database

U(Pd2Au)3

Alexandria ALEX

Alex-ID: agm003569415 · Space group: P-31m (#162)

Basic Information

Formula
U(Pd2Au)3
Alex-ID
agm003569415
Elements
3
Sites
10
Space group
P-31m (#162)
Crystal system
trigonal
Volume
179.49
ų
Cell a
5.3825
Å
Cell b
5.3825
Å
Cell c
7.1540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.1777
eV/atom
Corrected total energy
-54.0547
eV
Raw total energy
-54.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.6072
Total magnetisation
0.8051
μB

Additional Information

Prototype ID

AB3C6_426_spg191

Decomposition

UPd5Au2 UPd6Au5 U(Pd4Au)2

Computed at

2022-04-01 00:10:47.051595

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: agm003569415).

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 agm003569415
data_agm003569415
_cell_length_a     5.38252
_cell_length_b     5.38252
_cell_length_c     7.15397
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       179.49383
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.58415 0.58415 0.81704 1.00000
  Pd2 Pd 0.00000 0.41585 0.81704 1.00000
  Pd3 Pd 0.41585 0.00000 0.81704 1.00000
  Pd4 Pd 0.00000 0.58415 0.18296 1.00000
  Pd5 Pd 0.41585 0.41585 0.18296 1.00000
  Pd6 Pd 0.58415 0.00000 0.18296 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