Navigation

HEAS Data Platform · Materials Science Database

U(H2Pd)4

Alexandria ALEX

Alex-ID: agm007340126 · Space group: P1 (#1)

Basic Information

Formula
U(H2Pd)4
Alex-ID
agm007340126
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.24
ų
Cell a
5.3270
Å
Cell b
5.2822
Å
Cell c
5.6759
Å
α angle
112.63
°
β angle
120.95
°
γ angle
81.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(H2Pd)4
U
1.00 · 7.7%
H
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.1349
eV/atom
Corrected total energy
-59.7316
eV
Raw total energy
-59.7316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
7.4593
Total magnetisation
2.3385
μB

Additional Information

Prototype ID

AB4C8_161_spg1

Decomposition

U4H15 H4Pd HPd

Computed at

2025-05-28 05:53:17

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: agm007340126).

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 agm007340126
data_agm007340126
_cell_length_a     5.32701
_cell_length_b     5.28221
_cell_length_c     5.67592
_cell_angle_alpha  112.62819
_cell_angle_beta   120.95331
_cell_angle_gamma  81.09549
_cell_volume       126.23506
_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 0.37054 0.46012 0.11993 1.00000
  H1 H 0.39899 0.64501 0.58977 1.00000
  H2 H 0.79053 0.34918 0.49909 1.00000
  H3 H 0.35416 0.27690 0.64424 1.00000
  H4 H 0.94366 0.77815 0.11229 1.00000
  H5 H 0.68498 0.85948 0.55661 1.00000
  H6 H 0.90787 0.29645 0.06795 1.00000
  H7 H 0.39380 0.97150 0.14594 1.00000
  H8 H 0.11448 0.00071 0.70084 1.00000
  Pd1 Pd 0.00702 0.93502 0.91563 1.00000
  Pd2 Pd 0.68387 0.47838 0.81862 1.00000
  Pd3 Pd 0.78480 0.97111 0.35910 1.00000
  Pd4 Pd 0.06530 0.47796 0.46999 1.00000
Get direct link