Navigation

HEAS Data Platform · Materials Science Database

Li2U2Cl2O5

Alexandria ALEX

Alex-ID: agm004487396 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2U2Cl2O5
Alex-ID
agm004487396
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.17
ų
Cell a
4.2257
Å
Cell b
4.2257
Å
Cell c
11.6009
Å
α angle
100.49
°
β angle
100.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2U2Cl2O5
Li
2.00 · 18.2%
U
2.00 · 18.2%
Cl
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-3.0097
eV/atom
Corrected total energy
-86.8091
eV
Raw total energy
-83.2977
eV

Electronic Structure

Indirect band gap
0.3985
eV
Direct band gap
0.4350
eV
DOS at Fermi level
1.2237
Total magnetisation
2.0049
μB

Additional Information

Prototype ID

A2B2C2D5_17_spg139

Decomposition

U2O5 LiCl

Computed at

2022-06-17 09:22:58.247936

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: agm004487396).

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 agm004487396
data_agm004487396
_cell_length_a     4.22574
_cell_length_b     4.22574
_cell_length_c     11.60092
_cell_angle_alpha  100.49384
_cell_angle_beta   100.49384
_cell_angle_gamma  90.00000
_cell_volume       200.16702
_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 0.33147 0.33147 0.66295 1.00000
  Li2 Li 0.66853 0.66853 0.33705 1.00000
  U1 U 0.09356 0.09356 0.18713 1.00000
  U2 U 0.90644 0.90644 0.81287 1.00000
  Cl1 Cl 0.21321 0.21321 0.42642 1.00000
  Cl2 Cl 0.78679 0.78679 0.57358 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.60691 0.10690 0.21381 1.00000
  O3 O 0.89309 0.39310 0.78619 1.00000
  O4 O 0.10691 0.60690 0.21381 1.00000
  O5 O 0.39309 0.89310 0.78619 1.00000
Get direct link