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Li(CrCl2)4

Alexandria ALEX

Alex-ID: agm097690141 · Space group: P1 (#1)

Basic Information

Formula
Li(CrCl2)4
Alex-ID
agm097690141
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
336.44
ų
Cell a
3.6091
Å
Cell b
10.0813
Å
Cell c
10.3197
Å
α angle
116.29
°
β angle
88.41
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CrCl2)4
Li
1.00 · 7.7%
Cr
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
-1.2711
eV/atom
Corrected total energy
-66.9624
eV
Raw total energy
-66.9624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
6.2565
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

AB4C8_138_spg8

Decomposition

CrCl3 Cr LiCl

Computed at

2025-06-16 14:07:09

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: agm097690141).

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 agm097690141
data_agm097690141
_cell_length_a     3.60905
_cell_length_b     10.08133
_cell_length_c     10.31966
_cell_angle_alpha  116.28720
_cell_angle_beta   88.40690
_cell_angle_gamma  89.68080
_cell_volume       336.44461
_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 0.57448 0.76554 0.81701 1.00000
  Cr1 Cr 0.09730 0.20133 0.93487 1.00000
  Cr2 Cr 0.59336 0.65641 0.07613 1.00000
  Cr3 Cr 0.09095 0.51830 0.39480 1.00000
  Cr4 Cr 0.04855 0.09542 0.34920 1.00000
  Cl1 Cl 0.56380 0.93836 0.19503 1.00000
  Cl2 Cl 0.05881 0.26783 0.21614 1.00000
  Cl3 Cl 0.59396 0.37161 0.94969 1.00000
  Cl4 Cl 0.57407 0.63896 0.55664 1.00000
  Cl5 Cl 0.53305 0.21063 0.51340 1.00000
  Cl6 Cl 0.09926 0.65630 0.24422 1.00000
  Cl7 Cl 0.06799 0.66032 0.89586 1.00000
  Cl8 Cl 0.60443 0.01899 0.85701 1.00000
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