Navigation

HEAS Data Platform · Materials Science Database

Li3Cl

Alexandria ALEX

Alex-ID: agm005497066 · Space group: Cmcm (#63)

Basic Information

Formula
Li3Cl
Alex-ID
agm005497066
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
185.32
ų
Cell a
7.3756
Å
Cell b
7.3756
Å
Cell c
3.8227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cl
Li
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.8531
eV/atom
Corrected total energy
-20.8154
eV
Raw total energy
-20.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2939
eV
DOS at Fermi level
2.3075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1578_spg63

Decomposition

LiCl Li

Computed at

2023-03-19 00:48:03.321092

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: agm005497066).

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 agm005497066
data_agm005497066
_cell_length_a     7.37561
_cell_length_b     7.37561
_cell_length_c     3.82273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.98327
_cell_volume       185.31675
_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 0.92056 0.07944 0.75000 1.00000
  Li2 Li 0.07944 0.92056 0.25000 1.00000
  Li3 Li 0.79713 0.59630 0.75000 1.00000
  Li4 Li 0.20287 0.40370 0.25000 1.00000
  Li5 Li 0.40370 0.20287 0.75000 1.00000
  Li6 Li 0.59630 0.79713 0.25000 1.00000
  Cl1 Cl 0.26065 0.73935 0.25000 1.00000
  Cl2 Cl 0.73935 0.26065 0.75000 1.00000
Get direct link