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LiCrCl6

Alexandria ALEX

Alex-ID: agm003767643 · Space group: C2/m (#12)

Basic Information

Formula
LiCrCl6
Alex-ID
agm003767643
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.89
ų
Cell a
6.2851
Å
Cell b
6.0263
Å
Cell c
6.4907
Å
α angle
62.34
°
β angle
79.99
°
γ angle
68.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrCl6
Li
1.00 · 12.5%
Cr
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-1.3299
eV/atom
Corrected total energy
-29.6993
eV
Raw total energy
-29.6993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
7.6195
Total magnetisation
0.9489
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

CrCl4 LiCl5 LiCl

Computed at

2022-04-20 03:41:39.842762

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: agm003767643).

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 agm003767643
data_agm003767643
_cell_length_a     6.28507
_cell_length_b     6.02630
_cell_length_c     6.49067
_cell_angle_alpha  62.33973
_cell_angle_beta   79.98678
_cell_angle_gamma  68.00366
_cell_volume       201.89332
_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
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.74838 0.42497 0.71919 1.00000
  Cl2 Cl 0.74838 0.14417 0.28081 1.00000
  Cl3 Cl 0.25162 0.85583 0.71919 1.00000
  Cl4 Cl 0.25162 0.57503 0.28081 1.00000
  Cl5 Cl 0.67538 0.76805 1.00000 1.00000
  Cl6 Cl 0.32462 0.23195 0.00000 1.00000
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