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Li2ZnI

Alexandria ALEX

Alex-ID: agm002848895 · Space group: I-42d (#122)

Basic Information

Formula
Li2ZnI
Alex-ID
agm002848895
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
222.41
ų
Cell a
5.1315
Å
Cell b
5.1315
Å
Cell c
9.1929
Å
α angle
73.79
°
β angle
73.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnI
I
2.00 · 25.0%
Zn
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4326
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-15.5395
eV
Raw total energy
-15.5395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

LiZn LiI

Computed at

2017-01-05 03:14:03

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: agm002848895).

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 agm002848895
data_agm002848895
_cell_length_a     5.13148
_cell_length_b     5.13148
_cell_length_c     9.19290
_cell_angle_alpha  73.79350
_cell_angle_beta   73.79350
_cell_angle_gamma  90.00000
_cell_volume       222.41405
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.60564 0.12500 0.25000 1.00000
  Li2 Li 0.14436 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.39436 0.75000 1.00000
  Li4 Li 0.87500 0.85564 0.75000 1.00000
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