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LiU4O12

Alexandria ALEX

Alex-ID: agm099515420 · Space group: P1 (#1)

Basic Information

Formula
LiU4O12
Alex-ID
agm099515420
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.16
ų
Cell a
3.4284
Å
Cell b
8.3642
Å
Cell c
9.6964
Å
α angle
88.62
°
β angle
81.84
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiU4O12
Li
1.00 · 5.9%
U
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-3.4604
eV/atom
Corrected total energy
-165.3917
eV
Raw total energy
-156.9643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
7.4007
Total magnetisation
1.1056
μB

Additional Information

Prototype ID

AB4C12_549_spg1

Decomposition

U3O8 UO3 Li2UO4

Computed at

2025-04-22 09:03:00

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: agm099515420).

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 agm099515420
data_agm099515420
_cell_length_a     3.42840
_cell_length_b     8.36418
_cell_length_c     9.69637
_cell_angle_alpha  88.61535
_cell_angle_beta   81.84142
_cell_angle_gamma  89.61856
_cell_volume       275.15510
_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 0.56869 0.86853 0.73223 1.00000
  U1 U 0.84316 0.86255 0.07574 1.00000
  U2 U 0.83548 0.36250 0.07455 1.00000
  U3 U 0.16248 0.12423 0.54608 1.00000
  U4 U 0.14574 0.62127 0.54815 1.00000
  O1 O 0.43373 0.86456 0.93883 1.00000
  O2 O 0.84052 0.10977 0.06938 1.00000
  O3 O 0.66275 0.64016 0.42079 1.00000
  O4 O 0.15464 0.37304 0.54045 1.00000
  O5 O 0.57611 0.12048 0.67889 1.00000
  O6 O 0.62794 0.61876 0.68117 1.00000
  O7 O 0.26043 0.86152 0.20245 1.00000
  O8 O 0.33755 0.35893 0.20401 1.00000
  O9 O 0.13180 0.87155 0.60002 1.00000
  O10 O 0.33102 0.36658 0.94540 1.00000
  O11 O 0.84166 0.61547 0.07309 1.00000
  O12 O 0.74632 0.11012 0.41877 1.00000
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