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LiUCl6

Alexandria ALEX

Alex-ID: agm069962297 · Space group: R-3 (#148)

Basic Information

Formula
LiUCl6
Alex-ID
agm069962297
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
232.91
ų
Cell a
7.1160
Å
Cell b
7.1160
Å
Cell c
7.1160
Å
α angle
56.29
°
β angle
56.29
°
γ angle
56.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiUCl6
Li
1.00 · 12.5%
U
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.1170
eV/atom
Corrected total energy
-37.6613
eV
Raw total energy
-37.6613
eV

Electronic Structure

Indirect band gap
0.6141
eV
Direct band gap
0.6141
eV
DOS at Fermi level
-0.2468
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

LiUCl6

Computed at

2024-12-05 10:16:34

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: agm069962297).

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 agm069962297
data_agm069962297
_cell_length_a     7.11599
_cell_length_b     7.11599
_cell_length_c     7.11599
_cell_angle_alpha  56.28780
_cell_angle_beta   56.28780
_cell_angle_gamma  56.28780
_cell_volume       232.91154
_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 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.11630 0.37191 0.75768 1.00000
  Cl2 Cl 0.75768 0.11630 0.37191 1.00000
  Cl3 Cl 0.62809 0.24232 0.88370 1.00000
  Cl4 Cl 0.24232 0.88370 0.62809 1.00000
  Cl5 Cl 0.88370 0.62809 0.24232 1.00000
  Cl6 Cl 0.37191 0.75768 0.11630 1.00000
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