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LiUAs(H4O5)2

Alexandria ALEX

Alex-ID: agm005290176 · Space group: P4/n (#85)

Alexandria Database API

Basic Information

Formula
LiUAs(H4O5)2
Alex-ID
agm005290176
Elements
5
Sites
42
Space group
P4/n (#85)
Crystal system
tetragonal
Volume
471.87
ų
Cell a
7.0938
Å
Cell b
7.0938
Å
Cell c
9.3771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiUAs(H4O5)2
Li
2.00 · 4.8%
U
2.00 · 4.8%
As
2.00 · 4.8%
H
16.00 · 38.1%
O
20.00 · 47.6%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.9503
eV/atom
Corrected total energy
-268.6148
eV
Raw total energy
-254.5689
eV

Electronic Structure

Indirect band gap
2.5088
eV
Direct band gap
2.5090
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD8E10_0_spg85

Decomposition

UO3 LiAsO3 H2O

Computed at

2024-10-18 13:26:06

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: agm005290176).

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 agm005290176
data_agm005290176
_cell_length_a     7.09375
_cell_length_b     7.09375
_cell_length_c     9.37713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.86994
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.88988 1.00000
  U2 U 0.50000 0.00000 0.11012 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17019 0.35982 0.38396 1.00000
  H2 H 0.82981 0.64018 0.38396 1.00000
  H3 H 0.85982 0.32981 0.38396 1.00000
  H4 H 0.14018 0.67019 0.38396 1.00000
  H5 H 0.32981 0.14018 0.61604 1.00000
  H6 H 0.67019 0.85982 0.61604 1.00000
  H7 H 0.64018 0.17019 0.61604 1.00000
  H8 H 0.35982 0.82981 0.61604 1.00000
  H9 H 0.08433 0.82625 0.27576 1.00000
  H10 H 0.91567 0.17375 0.27576 1.00000
  H11 H 0.32625 0.41567 0.27576 1.00000
  H12 H 0.67375 0.58433 0.27576 1.00000
  H13 H 0.41567 0.67375 0.72424 1.00000
  H14 H 0.58433 0.32625 0.72424 1.00000
  H15 H 0.17375 0.08433 0.72424 1.00000
  H16 H 0.82625 0.91567 0.72424 1.00000
  O1 O 0.00000 0.50000 0.69630 1.00000
  O2 O 0.50000 0.00000 0.30370 1.00000
  O3 O 0.00000 0.50000 0.08336 1.00000
  O4 O 0.50000 0.00000 0.91664 1.00000
  O5 O 0.93884 0.81965 0.88646 1.00000
  O6 O 0.06116 0.18035 0.88646 1.00000
  O7 O 0.31965 0.56116 0.88646 1.00000
  O8 O 0.68035 0.43884 0.88646 1.00000
  O9 O 0.56116 0.68035 0.11354 1.00000
  O10 O 0.43884 0.31965 0.11354 1.00000
  O11 O 0.18035 0.93884 0.11354 1.00000
  O12 O 0.81965 0.06116 0.11354 1.00000
  O13 O 0.27845 0.44726 0.37221 1.00000
  O14 O 0.72155 0.55274 0.37221 1.00000
  O15 O 0.94726 0.22155 0.37221 1.00000
  O16 O 0.05274 0.77845 0.37221 1.00000
  O17 O 0.22155 0.05274 0.62779 1.00000
  O18 O 0.77845 0.94726 0.62779 1.00000
  O19 O 0.55274 0.27845 0.62779 1.00000
  O20 O 0.44726 0.72155 0.62779 1.00000
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