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LiZnI3

Alexandria ALEX

Alex-ID: agm005757093 · Space group: P-1 (#2)

Basic Information

Formula
LiZnI3
Alex-ID
agm005757093
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
427.92
ų
Cell a
7.6995
Å
Cell b
7.7031
Å
Cell c
10.4582
Å
α angle
105.92
°
β angle
110.36
°
γ angle
119.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnI3
Li
2.00 · 20.0%
Zn
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.8186
eV/atom
Corrected total energy
-23.8705
eV
Raw total energy
-23.8705
eV

Electronic Structure

Indirect band gap
3.3338
eV
Direct band gap
3.3756
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8213_spg2

Decomposition

ZnI2 LiI

Computed at

2023-07-04 15:39:38.288483

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: agm005757093).

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 agm005757093
data_agm005757093
_cell_length_a     7.69946
_cell_length_b     7.70315
_cell_length_c     10.45817
_cell_angle_alpha  105.92139
_cell_angle_beta   110.35983
_cell_angle_gamma  119.01051
_cell_volume       427.91737
_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 0.91033 0.94427 0.62449 1.00000
  Li2 Li 0.08967 0.05573 0.37551 1.00000
  Zn1 Zn 0.29902 0.61954 0.63625 1.00000
  Zn2 Zn 0.70098 0.38046 0.36375 1.00000
  I1 I 0.99036 0.63937 0.69432 1.00000
  I2 I 0.69988 0.02801 0.76717 1.00000
  I3 I 0.00964 0.36063 0.30568 1.00000
  I4 I 0.65075 0.65960 0.28593 1.00000
  I5 I 0.34925 0.34040 0.71407 1.00000
  I6 I 0.30012 0.97199 0.23283 1.00000
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