Navigation

HEAS Data Platform · Materials Science Database

Cs3LiI3

Alexandria ALEX

Alex-ID: agm003545346 · Space group: C2/m (#12)

Basic Information

Formula
Cs3LiI3
Alex-ID
agm003545346
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
789.19
ų
Cell a
9.4046
Å
Cell b
9.4046
Å
Cell c
9.6435
Å
α angle
95.13
°
β angle
95.13
°
γ angle
110.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3LiI3
Cs
6.00 · 42.9%
Li
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-1.1666
eV/atom
Corrected total energy
-34.5996
eV
Raw total energy
-34.5996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2164
eV
DOS at Fermi level
2.0612
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

Li CsI

Computed at

2022-04-25 20:59:18.726448

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: agm003545346).

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 agm003545346
data_agm003545346
_cell_length_a     9.40458
_cell_length_b     9.40458
_cell_length_c     9.64348
_cell_angle_alpha  95.13147
_cell_angle_beta   95.13147
_cell_angle_gamma  110.46770
_cell_volume       789.19098
_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 0.58272 0.58272 0.28075 1.00000
  Cs2 Cs 0.17139 0.82861 0.50000 1.00000
  Cs3 Cs 0.82861 0.17139 0.50000 1.00000
  Cs4 Cs 0.23674 0.76326 0.00000 1.00000
  Cs5 Cs 0.76326 0.23674 0.00000 1.00000
  Cs6 Cs 0.41728 0.41728 0.71925 1.00000
  Li1 Li 0.81764 0.81764 0.86587 1.00000
  Li2 Li 0.18236 0.18236 0.13413 1.00000
  I1 I 0.92012 0.92012 0.18067 1.00000
  I2 I 0.87195 0.56311 0.72355 1.00000
  I3 I 0.56311 0.87195 0.72355 1.00000
  I4 I 0.12805 0.43689 0.27645 1.00000
  I5 I 0.43689 0.12805 0.27645 1.00000
  I6 I 0.07988 0.07988 0.81933 1.00000
Get direct link