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U(Pd3Au)2

Alexandria ALEX

Alex-ID: agm005667750 · Space group: Amm2 (#38)

Basic Information

Formula
U(Pd3Au)2
Alex-ID
agm005667750
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
165.35
ų
Cell a
4.6020
Å
Cell b
5.3285
Å
Cell c
7.2503
Å
α angle
111.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(Pd3Au)2
U
1.00 · 11.1%
Pd
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-0.1386
eV/atom
Corrected total energy
-50.2476
eV
Raw total energy
-50.2475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
7.7939
Total magnetisation
1.2868
μB

Additional Information

Prototype ID

AB2C6_1756_spg38

Decomposition

UPd5Au2 U(Pd4Au)2

Computed at

2023-07-09 04:13:46.523766

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: agm005667750).

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 agm005667750
data_agm005667750
_cell_length_a     4.60197
_cell_length_b     5.32848
_cell_length_c     7.25032
_cell_angle_alpha  111.55996
_cell_angle_beta   89.99937
_cell_angle_gamma  90.00000
_cell_volume       165.34962
_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 0.50000 0.14171 0.00001 1.00000
  Pd1 Pd 0.50000 0.66457 1.00000 1.00000
  Pd2 Pd 0.50000 0.29385 0.39309 1.00000
  Pd3 Pd 0.50000 0.90076 0.60691 1.00000
  Pd4 Pd 1.00000 0.40863 1.00000 1.00000
  Pd5 Pd 0.00000 0.79000 0.79987 1.00000
  Pd6 Pd 1.00000 0.99012 0.20013 1.00000
  Au1 Au 1.00000 0.20686 0.60334 1.00000
  Au2 Au 0.00000 0.60352 0.39666 1.00000
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