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LiUF4

Alexandria ALEX

Alex-ID: agm002157697 · Space group: P4/nbm (#125)

Basic Information

Formula
LiUF4
Alex-ID
agm002157697
Elements
3
Sites
12
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
165.66
ų
Cell a
5.2166
Å
Cell b
5.6520
Å
Cell c
5.6188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiUF4
Li
2.00 · 16.7%
U
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-3.5382
eV/atom
Corrected total energy
-80.2272
eV
Raw total energy
-80.2272
eV

Electronic Structure

Indirect band gap
0.1886
eV
Direct band gap
0.1932
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

U4F15 U LiF

Computed at

2018-07-20 21:53:59

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: agm002157697).

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 agm002157697
data_agm002157697
_cell_length_a     5.21658
_cell_length_b     5.65195
_cell_length_c     5.61884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.32352
_cell_volume       165.66221
_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 0.00000 0.75000 0.75321 1.00000
  Li2 Li 0.00000 0.25000 0.24679 1.00000
  U1 U 0.50000 0.25000 0.74941 1.00000
  U2 U 0.50000 0.75000 0.25059 1.00000
  F1 F 0.74518 0.07358 0.42998 1.00000
  F2 F 0.25482 0.42642 0.42998 1.00000
  F3 F 0.74534 0.93006 0.93098 1.00000
  F4 F 0.25466 0.56994 0.93098 1.00000
  F5 F 0.25466 0.06994 0.06902 1.00000
  F6 F 0.74534 0.43006 0.06902 1.00000
  F7 F 0.74518 0.57358 0.57002 1.00000
  F8 F 0.25482 0.92642 0.57002 1.00000
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