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Li5UPd6

Alexandria ALEX

Alex-ID: agm064540933 · Space group: Cmmm (#65)

Basic Information

Formula
Li5UPd6
Alex-ID
agm064540933
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
180.56
ų
Cell a
6.5121
Å
Cell b
6.5121
Å
Cell c
7.0096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5UPd6
Li
5.00 · 41.7%
U
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.4470
eV/atom
Corrected total energy
-57.3783
eV
Raw total energy
-57.3783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
7.6339
Total magnetisation
1.5141
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

UPd LiPd

Computed at

2024-09-13 23:54:42.293317

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: agm064540933).

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 agm064540933
data_agm064540933
_cell_length_a     6.51208
_cell_length_b     6.51208
_cell_length_c     7.00963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.59776
_cell_volume       180.55682
_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
  Li1 Li 0.66804 0.33196 0.00000 1.00000
  Li2 Li 0.31942 0.68058 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.68058 0.31942 0.50000 1.00000
  Li5 Li 0.33196 0.66804 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.83227 0.16773 0.75380 1.00000
  Pd2 Pd 0.83227 0.16773 0.24620 1.00000
  Pd3 Pd 0.50000 0.50000 0.23806 1.00000
  Pd4 Pd 0.50000 0.50000 0.76194 1.00000
  Pd5 Pd 0.16773 0.83227 0.75380 1.00000
  Pd6 Pd 0.16773 0.83227 0.24620 1.00000
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