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LiU2PdPt5

Alexandria ALEX

Alex-ID: agm005175955 · Space group: I4/mcm (#140)

Basic Information

Formula
LiU2PdPt5
Alex-ID
agm005175955
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
350.14
ų
Cell a
7.7293
Å
Cell b
7.7293
Å
Cell c
8.0138
Å
α angle
118.83
°
β angle
118.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiU2PdPt5
Li
2.00 · 11.1%
U
4.00 · 22.2%
Pd
2.00 · 11.1%
Pt
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4368
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-124.5641
eV
Raw total energy
-124.5641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
15.9422
Total magnetisation
4.8584
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

UPt3 LiUPd6 LiPt UPt

Computed at

2023-01-09 15:40:06.397141

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: agm005175955).

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 agm005175955
data_agm005175955
_cell_length_a     7.72932
_cell_length_b     7.72932
_cell_length_c     8.01379
_cell_angle_alpha  118.83257
_cell_angle_beta   118.83257
_cell_angle_gamma  90.00000
_cell_volume       350.14135
_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 0.25000 0.25000 0.50000 1.00000
  Li2 Li 0.75000 0.75000 0.50000 1.00000
  U1 U 0.11883 0.38117 0.00000 1.00000
  U2 U 0.61883 0.11883 1.00000 1.00000
  U3 U 0.38117 0.88117 0.00000 1.00000
  U4 U 0.88117 0.61883 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.93464 0.43464 0.28556 1.00000
  Pt2 Pt 0.64908 0.14908 0.71444 1.00000
  Pt3 Pt 0.06536 0.56536 0.71444 1.00000
  Pt4 Pt 0.14908 0.06536 0.71444 1.00000
  Pt5 Pt 0.56536 0.64908 0.71444 1.00000
  Pt6 Pt 0.85092 0.93464 0.28556 1.00000
  Pt7 Pt 0.43464 0.35092 0.28556 1.00000
  Pt8 Pt 0.35092 0.85092 0.28556 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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