Navigation

HEAS Data Platform · Materials Science Database

UH8Pd5

Alexandria ALEX

Alex-ID: agm006589751 · Space group: I-4 (#82)

Basic Information

Formula
UH8Pd5
Alex-ID
agm006589751
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
138.71
ų
Cell a
5.7797
Å
Cell b
5.7797
Å
Cell c
5.7797
Å
α angle
101.73
°
β angle
101.73
°
γ angle
126.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH8Pd5
U
1.00 · 7.1%
H
8.00 · 57.1%
Pd
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.1261
eV/atom
Corrected total energy
-64.9351
eV
Raw total energy
-64.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4804
Total magnetisation
2.4563
μB

Additional Information

Prototype ID

AB5C8_139_spg119

Decomposition

U4H15 HPd UPd5

Computed at

2024-02-29 20:04:10.021661

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: agm006589751).

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 agm006589751
data_agm006589751
_cell_length_a     5.77971
_cell_length_b     5.77971
_cell_length_c     5.77971
_cell_angle_alpha  101.73017
_cell_angle_beta   101.73017
_cell_angle_gamma  126.39823
_cell_volume       138.71178
_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 0.50000 0.00000 1.00000
  H1 H 0.28842 0.46317 0.32990 1.00000
  H2 H 0.04148 0.71158 0.17475 1.00000
  H3 H 0.58879 0.21281 0.18390 1.00000
  H4 H 0.59511 0.41121 0.62402 1.00000
  H5 H 0.78719 0.97109 0.37598 1.00000
  H6 H 0.53683 0.86673 0.82525 1.00000
  H7 H 0.13327 0.95852 0.67010 1.00000
  H8 H 0.02891 0.40489 0.81610 1.00000
  Pd1 Pd 0.71469 0.76857 0.60762 1.00000
  Pd2 Pd 0.89292 0.28531 0.05388 1.00000
  Pd3 Pd 0.16095 0.10708 0.39238 1.00000
  Pd4 Pd 0.75000 0.25000 0.50000 1.00000
  Pd5 Pd 0.23143 0.83905 0.94612 1.00000
Get direct link