Navigation

HEAS Data Platform · Materials Science Database

U4Pd

Alexandria ALEX

Alex-ID: agm010179628 · Space group: C2/c (#15)

Basic Information

Formula
U4Pd
Alex-ID
agm010179628
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
191.21
ų
Cell a
5.6041
Å
Cell b
5.5952
Å
Cell c
7.5238
Å
α angle
111.81
°
β angle
79.58
°
γ angle
119.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Pd
U
8.00 · 80.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.1252
eV/atom
Corrected total energy
-101.9430
eV
Raw total energy
-101.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
18.7857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1978_spg8

Decomposition

UPd U

Computed at

2024-11-02 20:57:18.665360

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: agm010179628).

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 agm010179628
data_agm010179628
_cell_length_a     5.60411
_cell_length_b     5.59521
_cell_length_c     7.52382
_cell_angle_alpha  111.80900
_cell_angle_beta   79.58467
_cell_angle_gamma  119.19324
_cell_volume       191.21108
_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 0.75246 0.15100 0.79712 1.00000
  U2 U 0.24763 0.64854 0.80191 1.00000
  U3 U 0.97919 0.79337 0.61414 1.00000
  U4 U 0.52106 0.32071 0.61391 1.00000
  U5 U 0.47894 0.67929 0.38609 1.00000
  U6 U 0.02081 0.20663 0.38586 1.00000
  U7 U 0.75237 0.35146 0.19809 1.00000
  U8 U 0.24754 0.84900 0.20287 1.00000
  Pd1 Pd 0.74860 0.75734 0.01202 1.00000
  Pd2 Pd 0.25140 0.24266 0.98798 1.00000
Get direct link