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U3Pd

Alexandria ALEX

Alex-ID: agm015905029 · Space group: P1 (#1)

Basic Information

Formula
U3Pd
Alex-ID
agm015905029
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.79
ų
Cell a
5.9211
Å
Cell b
5.5780
Å
Cell c
7.3042
Å
α angle
99.20
°
β angle
95.83
°
γ angle
96.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Pd
U
9.00 · 75.0%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1753
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-117.8124
eV
Raw total energy
-117.8124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
26.8766
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_5520_spg1

Decomposition

UPd U

Computed at

2024-11-30 23:47:20.486864

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: agm015905029).

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 agm015905029
data_agm015905029
_cell_length_a     5.92114
_cell_length_b     5.57799
_cell_length_c     7.30423
_cell_angle_alpha  99.20019
_cell_angle_beta   95.82614
_cell_angle_gamma  96.59473
_cell_volume       234.79097
_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 0.90169 0.61839 0.89385 1.00000
  U2 U 0.10660 0.00087 0.76113 1.00000
  U3 U 0.46361 0.56219 0.80904 1.00000
  U4 U 0.10341 0.70085 0.43526 1.00000
  U5 U 0.87863 0.32050 0.57147 1.00000
  U6 U 0.60655 0.45780 0.20620 1.00000
  U7 U 0.13961 0.33851 0.08237 1.00000
  U8 U 0.87226 0.02325 0.25895 1.00000
  U9 U 0.55420 0.76618 0.50338 1.00000
  Pd1 Pd 0.64281 0.08837 0.88097 1.00000
  Pd2 Pd 0.35166 0.22391 0.46402 1.00000
  Pd3 Pd 0.34865 0.90090 0.12991 1.00000
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