Navigation

HEAS Data Platform · Materials Science Database

Li(AsCl4)2

Alexandria ALEX

Alex-ID: agm003522285 · Space group: C2/m (#12)

Basic Information

Formula
Li(AsCl4)2
Alex-ID
agm003522285
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.03
ų
Cell a
6.8226
Å
Cell b
7.8692
Å
Cell c
7.8692
Å
α angle
77.51
°
β angle
79.04
°
γ angle
79.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AsCl4)2
Li
1.00 · 9.1%
As
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-1.1510
eV/atom
Corrected total energy
-33.9047
eV
Raw total energy
-33.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.5445
Total magnetisation
1.1020
μB

Additional Information

Prototype ID

AB2C8_38_spg12

Decomposition

AsCl4 AsCl3 LiCl

Computed at

2022-03-15 19:02:03.968653

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: agm003522285).

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 agm003522285
data_agm003522285
_cell_length_a     6.82257
_cell_length_b     7.86919
_cell_length_c     7.86919
_cell_angle_alpha  77.50733
_cell_angle_beta   79.03683
_cell_angle_gamma  79.03683
_cell_volume       400.02556
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.63510 0.83578 0.83578 1.00000
  As2 As 0.36490 0.16422 0.16422 1.00000
  Cl1 Cl 0.20306 0.28026 0.92405 1.00000
  Cl2 Cl 0.79694 0.07595 0.71974 1.00000
  Cl3 Cl 0.27512 0.82085 0.82085 1.00000
  Cl4 Cl 0.72488 0.17915 0.17915 1.00000
  Cl5 Cl 0.20306 0.92405 0.28026 1.00000
  Cl6 Cl 0.79694 0.71974 0.07595 1.00000
  Cl7 Cl 0.78209 0.65641 0.65641 1.00000
  Cl8 Cl 0.21791 0.34359 0.34359 1.00000
Get direct link