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UH7Pd5

Alexandria ALEX

Alex-ID: agm006567655 · Space group: P1 (#1)

Basic Information

Formula
UH7Pd5
Alex-ID
agm006567655
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.02
ų
Cell a
5.2480
Å
Cell b
6.2813
Å
Cell c
5.5814
Å
α angle
110.90
°
β angle
98.65
°
γ angle
122.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH7Pd5
U
1.00 · 7.7%
H
7.00 · 53.8%
Pd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.1890
eV/atom
Corrected total energy
-62.3870
eV
Raw total energy
-62.3870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
8.9636
Total magnetisation
2.5199
μB

Additional Information

Prototype ID

AB5C7_86_spg1

Decomposition

U4H15 HPd UPd5

Computed at

2024-02-29 08:05:26.076460

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: agm006567655).

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 agm006567655
data_agm006567655
_cell_length_a     5.24798
_cell_length_b     6.28125
_cell_length_c     5.58144
_cell_angle_alpha  110.90484
_cell_angle_beta   98.64871
_cell_angle_gamma  122.74638
_cell_volume       130.02303
_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 0.86195 0.84240 0.02409 1.00000
  H1 H 0.25348 0.71206 0.97851 1.00000
  H2 H 0.19949 0.27396 0.00281 1.00000
  H3 H 0.36776 0.40328 0.55292 1.00000
  H4 H 0.99017 0.76265 0.62235 1.00000
  H5 H 0.61657 0.38072 0.96867 1.00000
  H6 H 0.73079 0.23655 0.28807 1.00000
  H7 H 0.58643 0.94456 0.71849 1.00000
  Pd1 Pd 0.52980 0.94851 0.35851 1.00000
  Pd2 Pd 0.56974 0.45987 0.30890 1.00000
  Pd3 Pd 0.17517 0.57694 0.58254 1.00000
  Pd4 Pd 0.19701 0.11387 0.63975 1.00000
  Pd5 Pd 0.92162 0.34462 0.95438 1.00000
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