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Li4UF8

Alexandria ALEX

Alex-ID: agm097950221 · Space group: P-1 (#2)

Basic Information

Formula
Li4UF8
Alex-ID
agm097950221
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.35
ų
Cell a
5.4816
Å
Cell b
5.1022
Å
Cell c
6.4921
Å
α angle
122.59
°
β angle
97.50
°
γ angle
98.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4UF8
Li
4.00 · 30.8%
U
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-3.4302
eV/atom
Corrected total energy
-74.8999
eV
Raw total energy
-74.8999
eV

Electronic Structure

Indirect band gap
0.3583
eV
Direct band gap
0.3663
eV
DOS at Fermi level
1.6794
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB4C8_525_spg69

Decomposition

Li2UF6 LiF

Computed at

2025-06-16 11:14:57

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: agm097950221).

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 agm097950221
data_agm097950221
_cell_length_a     5.48163
_cell_length_b     5.10224
_cell_length_c     6.49205
_cell_angle_alpha  122.58567
_cell_angle_beta   97.49748
_cell_angle_gamma  98.58574
_cell_volume       146.35082
_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 0.17438 0.39193 0.34504 1.00000
  Li2 Li 0.82531 0.53082 0.57747 1.00000
  Li3 Li 0.99960 0.46195 0.96168 1.00000
  Li4 Li 0.00030 0.96193 0.46189 1.00000
  U1 U 0.49993 0.96131 0.96143 1.00000
  F1 F 0.69657 0.06153 0.32506 1.00000
  F2 F 0.65939 0.54141 0.82218 1.00000
  F3 F 0.86381 0.47061 0.23760 1.00000
  F4 F 0.82571 0.98587 0.75368 1.00000
  F5 F 0.17453 0.93741 0.16990 1.00000
  F6 F 0.13610 0.45288 0.68579 1.00000
  F7 F 0.34057 0.38120 0.10051 1.00000
  F8 F 0.30380 0.86116 0.59776 1.00000
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