Navigation

HEAS Data Platform · Materials Science Database

LiUBO5

Alexandria ALEX

Alex-ID: agm005266582 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiUBO5
Alex-ID
agm005266582
Elements
4
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
419.32
ų
Cell a
10.7159
Å
Cell b
5.8909
Å
Cell c
6.8780
Å
α angle
74.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiUBO5
Li
4.00 · 12.5%
U
4.00 · 12.5%
B
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-3.1776
eV/atom
Corrected total energy
-280.3648
eV
Raw total energy
-266.3190
eV

Electronic Structure

Indirect band gap
1.9318
eV
Direct band gap
1.9318
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_501_spg14

Decomposition

Li3B7O12 UO3 Li2UO4

Computed at

2024-10-16 03:19:10

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: agm005266582).

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 agm005266582
data_agm005266582
_cell_length_a     10.71585
_cell_length_b     5.89094
_cell_length_c     6.87804
_cell_angle_alpha  74.96555
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.32353
_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 0.27333 0.44984 0.12482 1.00000
  Li2 Li 0.77333 0.55016 0.37518 1.00000
  Li3 Li 0.22667 0.44984 0.62482 1.00000
  Li4 Li 0.72667 0.55016 0.87518 1.00000
  U1 U 0.93354 0.09742 0.72926 1.00000
  U2 U 0.06646 0.90258 0.27074 1.00000
  U3 U 0.56646 0.09742 0.22926 1.00000
  U4 U 0.43354 0.90258 0.77074 1.00000
  B1 B 0.35219 0.78597 0.29853 1.00000
  B2 B 0.64781 0.21403 0.70147 1.00000
  B3 B 0.85219 0.21403 0.20147 1.00000
  B4 B 0.14781 0.78597 0.79853 1.00000
  O1 O 0.91047 0.13871 0.38715 1.00000
  O2 O 0.17550 0.15291 0.21309 1.00000
  O3 O 0.25656 0.65620 0.82803 1.00000
  O4 O 0.08603 0.85300 0.95137 1.00000
  O5 O 0.41047 0.86129 0.11285 1.00000
  O6 O 0.74344 0.34380 0.17197 1.00000
  O7 O 0.95171 0.66345 0.32001 1.00000
  O8 O 0.41397 0.85300 0.45137 1.00000
  O9 O 0.91397 0.14700 0.04863 1.00000
  O10 O 0.08953 0.86129 0.61285 1.00000
  O11 O 0.58953 0.13871 0.88715 1.00000
  O12 O 0.32450 0.15291 0.71309 1.00000
  O13 O 0.58603 0.14700 0.54863 1.00000
  O14 O 0.75656 0.34380 0.67197 1.00000
  O15 O 0.24344 0.65620 0.32803 1.00000
  O16 O 0.67550 0.84709 0.28691 1.00000
  O17 O 0.45171 0.33655 0.17999 1.00000
  O18 O 0.54829 0.66345 0.82001 1.00000
  O19 O 0.04829 0.33655 0.67999 1.00000
  O20 O 0.82450 0.84709 0.78691 1.00000
Get direct link