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LiUAsO2

Alexandria ALEX

Alex-ID: agm005014893 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
LiUAsO2
Alex-ID
agm005014893
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
81.49
ų
Cell a
3.7228
Å
Cell b
3.7228
Å
Cell c
6.4422
Å
α angle
106.79
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiUAsO2
Li
1.00 · 20.0%
U
1.00 · 20.0%
As
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-2.2866
eV/atom
Corrected total energy
-39.2010
eV
Raw total energy
-37.7964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_3_spg107

Decomposition

Li3UO4 UAs2 UO2 As

Computed at

2022-07-04 12:46:29.996018

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: agm005014893).

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 agm005014893
data_agm005014893
_cell_length_a     3.72281
_cell_length_b     3.72281
_cell_length_c     6.44225
_cell_angle_alpha  106.79434
_cell_angle_beta   106.79434
_cell_angle_gamma  90.00000
_cell_volume       81.49096
_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 0.82256 0.82256 0.64513 1.00000
  U1 U 0.15998 0.15998 0.31996 1.00000
  As1 As 0.52370 0.52370 0.04740 1.00000
  O1 O 0.74688 0.24688 0.49376 1.00000
  O2 O 0.24688 0.74688 0.49376 1.00000
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