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HEAS Data Platform · Materials Science Database

LiUI5

Alexandria ALEX

Alex-ID: agm005755057 · Space group: C2/c (#15)

Basic Information

Formula
LiUI5
Alex-ID
agm005755057
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
683.32
ų
Cell a
8.1949
Å
Cell b
8.1949
Å
Cell c
11.5827
Å
α angle
110.03
°
β angle
110.03
°
γ angle
88.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiUI5
Li
2.00 · 14.3%
U
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.8874
eV/atom
Corrected total energy
-54.3282
eV
Raw total energy
-54.3282
eV

Electronic Structure

Indirect band gap
0.2517
eV
Direct band gap
0.2542
eV
DOS at Fermi level
8.5232
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_258_spg15

Decomposition

Li2UI6 UI4

Computed at

2023-07-14 09:44:24.971764

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: agm005755057).

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 agm005755057
data_agm005755057
_cell_length_a     8.19495
_cell_length_b     8.19495
_cell_length_c     11.58266
_cell_angle_alpha  110.03224
_cell_angle_beta   110.03225
_cell_angle_gamma  88.20435
_cell_volume       683.31803
_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 0.87538 0.62462 0.25000 1.00000
  Li2 Li 0.12462 0.37538 0.75000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  I1 I 0.82449 0.91015 0.16057 1.00000
  I2 I 0.82829 0.32369 0.52915 1.00000
  I3 I 0.41015 0.32449 0.66057 1.00000
  I4 I 0.32131 0.17869 0.25000 1.00000
  I5 I 0.17631 0.67171 0.97085 1.00000
  I6 I 0.82369 0.32829 0.02915 1.00000
  I7 I 0.67869 0.82131 0.75000 1.00000
  I8 I 0.58985 0.67551 0.33943 1.00000
  I9 I 0.17171 0.67631 0.47085 1.00000
  I10 I 0.17551 0.08985 0.83943 1.00000
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