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CsLiGeI4

Alexandria ALEX

Alex-ID: agm005048828 · Space group: P2_1/m (#11)

Basic Information

Formula
CsLiGeI4
Alex-ID
agm005048828
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
808.57
ų
Cell a
10.7974
Å
Cell b
8.8289
Å
Cell c
9.3673
Å
α angle
90.00
°
β angle
115.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiGeI4
Cs
2.00 · 14.3%
Li
2.00 · 14.3%
Ge
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.8698
eV/atom
Corrected total energy
-39.3538
eV
Raw total energy
-39.3538
eV

Electronic Structure

Indirect band gap
2.6723
eV
Direct band gap
2.6979
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_681_spg11

Decomposition

CsGeI3 LiI

Computed at

2022-08-01 01:23:50.071047

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: agm005048828).

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 agm005048828
data_agm005048828
_cell_length_a     10.79742
_cell_length_b     8.82894
_cell_length_c     9.36728
_cell_angle_alpha  90.00000
_cell_angle_beta   115.11291
_cell_angle_gamma  90.00000
_cell_volume       808.56975
_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 0.81712 0.75000 0.05246 1.00000
  Cs2 Cs 0.18288 0.25000 0.94754 1.00000
  Li1 Li 0.69071 0.75000 0.54808 1.00000
  Li2 Li 0.30929 0.25000 0.45192 1.00000
  Ge1 Ge 0.31883 0.75000 0.31385 1.00000
  Ge2 Ge 0.68117 0.25000 0.68615 1.00000
  I1 I 0.86204 0.50807 0.71605 1.00000
  I2 I 0.13796 0.00807 0.28395 1.00000
  I3 I 0.13796 0.49193 0.28395 1.00000
  I4 I 0.86204 0.99193 0.71605 1.00000
  I5 I 0.55922 0.75000 0.22875 1.00000
  I6 I 0.44078 0.25000 0.77125 1.00000
  I7 I 0.46876 0.75000 0.63263 1.00000
  I8 I 0.53124 0.25000 0.36737 1.00000
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