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U2H5Pd

Alexandria ALEX

Alex-ID: agm002280403 · Space group: P1 (#1)

Basic Information

Formula
U2H5Pd
Alex-ID
agm002280403
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.25
ų
Cell a
5.2156
Å
Cell b
4.4586
Å
Cell c
5.4655
Å
α angle
120.57
°
β angle
108.79
°
γ angle
108.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2H5Pd
H
5.00 · 62.5%
U
2.00 · 25.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3357
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-44.4687
eV
Raw total energy
-44.4687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1309
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

UPd3 UH3

Computed at

2018-12-31 14:10:07

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: agm002280403).

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 agm002280403
data_agm002280403
_cell_length_a     5.21555
_cell_length_b     4.45860
_cell_length_c     5.46546
_cell_angle_alpha  120.56798
_cell_angle_beta   108.78818
_cell_angle_gamma  108.09600
_cell_volume       84.24791
_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
  H1 H 0.71982 0.09429 0.35928 1.00000
  H2 H 0.19649 0.92703 0.26232 1.00000
  H3 H 0.76617 0.01637 0.71504 1.00000
  H4 H 0.25132 0.88752 0.65102 1.00000
  H5 H 0.31636 0.54229 0.23282 1.00000
  U1 U 0.70159 0.50105 0.18986 1.00000
  U2 U 0.28536 0.48617 0.80866 1.00000
  Pd1 Pd 0.98589 0.99128 0.00400 1.00000
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