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Li2H2I3

Alexandria ALEX

Alex-ID: agm005555428 · Space group: P-1 (#2)

Basic Information

Formula
Li2H2I3
Alex-ID
agm005555428
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.93
ų
Cell a
4.3323
Å
Cell b
7.8912
Å
Cell c
7.0623
Å
α angle
77.90
°
β angle
122.64
°
γ angle
72.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H2I3
Li
2.00 · 28.6%
H
2.00 · 28.6%
I
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3420
eV/atom
Formation energy
-0.3872
eV/atom
Corrected total energy
-17.6678
eV
Raw total energy
-17.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_687_spg2

Decomposition

H6I I LiI

Computed at

2023-06-07 02:45:38.994979

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: agm005555428).

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 agm005555428
data_agm005555428
_cell_length_a     4.33226
_cell_length_b     7.89116
_cell_length_c     7.06233
_cell_angle_alpha  77.89627
_cell_angle_beta   122.63803
_cell_angle_gamma  72.10482
_cell_volume       170.93292
_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 0.11747 0.35716 0.81928 1.00000
  Li2 Li 0.88253 0.64284 0.18072 1.00000
  H1 H 0.86666 0.17737 0.69129 1.00000
  H2 H 0.13334 0.82263 0.30871 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.65976 0.35785 0.31250 1.00000
  I3 I 0.34024 0.64215 0.68750 1.00000
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