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Li5UPt6

Alexandria ALEX

Alex-ID: agm006071007 · Space group: Immm (#71)

Basic Information

Formula
Li5UPt6
Alex-ID
agm006071007
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.87
ų
Cell a
4.0761
Å
Cell b
7.4227
Å
Cell c
7.3261
Å
α angle
59.56
°
β angle
73.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5UPt6
U
1.00 · 8.3%
Pt
6.00 · 50.0%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.6322
eV/atom
Corrected total energy
-64.9713
eV
Raw total energy
-64.9713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.1528
Total magnetisation
0.6466
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

UPt LiPt

Computed at

2023-08-30 11:36:01.515112

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: agm006071007).

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 agm006071007
data_agm006071007
_cell_length_a     4.07608
_cell_length_b     7.42271
_cell_length_c     7.32607
_cell_angle_alpha  59.56122
_cell_angle_beta   73.83735
_cell_angle_gamma  89.99992
_cell_volume       180.86929
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.82933 0.58501 0.34124 1.00000
  Pt2 Pt 0.82933 0.07375 0.34124 1.00000
  Pt3 Pt 0.49999 0.75006 0.00001 1.00000
  Pt4 Pt 0.50001 0.24994 0.99999 1.00000
  Pt5 Pt 0.17067 0.92625 0.65876 1.00000
  Pt6 Pt 0.17067 0.41499 0.65876 1.00000
  Li1 Li 0.68437 0.18429 0.63141 1.00000
  Li2 Li 0.33499 0.33508 0.32983 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.66501 0.66492 0.67017 1.00000
  Li5 Li 0.31563 0.81571 0.36859 1.00000
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