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Li3Cl5

Alexandria ALEX

Alex-ID: agm101080498 · Space group: P1 (#1)

Basic Information

Formula
Li3Cl5
Alex-ID
agm101080498
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
406.73
ų
Cell a
6.1743
Å
Cell b
6.5461
Å
Cell c
11.3136
Å
α angle
88.03
°
β angle
76.07
°
γ angle
66.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cl5
Li
6.00 · 37.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-1.6631
eV/atom
Corrected total energy
-50.6307
eV
Raw total energy
-50.6307
eV

Electronic Structure

Indirect band gap
2.2886
eV
Direct band gap
2.3062
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1916_spg1

Decomposition

LiCl5 LiCl

Computed at

2025-04-06 14:32:44

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: agm101080498).

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 agm101080498
data_agm101080498
_cell_length_a     6.17434
_cell_length_b     6.54613
_cell_length_c     11.31364
_cell_angle_alpha  88.03004
_cell_angle_beta   76.07488
_cell_angle_gamma  66.71141
_cell_volume       406.72650
_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 0.78430 0.86182 0.40264 1.00000
  Li2 Li 0.54081 0.19736 0.89630 1.00000
  Li3 Li 0.55266 0.39483 0.60022 1.00000
  Li4 Li 0.50004 0.89039 0.18110 1.00000
  Li5 Li 0.75278 0.27799 0.24511 1.00000
  Li6 Li 0.08251 0.35015 0.39328 1.00000
  Cl1 Cl 0.49170 0.68106 0.99724 1.00000
  Cl2 Cl 0.47819 0.24225 0.43238 1.00000
  Cl3 Cl 0.31229 0.93646 0.89913 1.00000
  Cl4 Cl 0.78715 0.60402 0.55215 1.00000
  Cl5 Cl 0.25828 0.46979 0.79670 1.00000
  Cl6 Cl 0.06093 0.24893 0.75524 1.00000
  Cl7 Cl 0.86245 0.05051 0.70850 1.00000
  Cl8 Cl 0.60756 0.17736 0.09051 1.00000
  Cl9 Cl 0.82837 0.60642 0.23891 1.00000
  Cl10 Cl 0.09998 0.01064 0.31060 1.00000
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