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Cs2Li4UO6

Alexandria ALEX

Alex-ID: agm005267983 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs2Li4UO6
Alex-ID
agm005267983
Elements
4
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
198.16
ų
Cell a
6.2494
Å
Cell b
6.2494
Å
Cell c
5.8588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Li4UO6
Cs
2.00 · 15.4%
Li
4.00 · 30.8%
U
1.00 · 7.7%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-2.4486
eV/atom
Corrected total energy
-82.2377
eV
Raw total energy
-78.0239
eV

Electronic Structure

Indirect band gap
2.1064
eV
Direct band gap
2.1559
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6_63_spg164

Decomposition

Li6UO6 Cs4UO5 Li2O

Computed at

2023-05-06 13:24:09.656926

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: agm005267983).

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 agm005267983
data_agm005267983
_cell_length_a     6.24943
_cell_length_b     6.24943
_cell_length_c     5.85879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       198.16180
_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
  Cs1 Cs 0.33333 0.66667 0.43310 1.00000
  Cs2 Cs 0.66667 0.33333 0.56690 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.83869 0.67739 0.19719 1.00000
  O2 O 0.16131 0.32261 0.80281 1.00000
  O3 O 0.32261 0.16131 0.19719 1.00000
  O4 O 0.67739 0.83869 0.80281 1.00000
  O5 O 0.83869 0.16131 0.19719 1.00000
  O6 O 0.16131 0.83869 0.80281 1.00000
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