Li2CoCl4
Alexandria ALEXAlex-ID: agm006223166 · Space group: P1 (#1)
Basic Information
Formula
Li2CoCl4
Alex-ID
agm006223166
Elements
3
Sites
42
Space group
P1 (#1)
Crystal system
triclinic
Volume
865.24
ų
Cell a
7.3381
Å
Cell b
7.3204
Å
Cell c
18.4609
Å
α angle
88.06
°
β angle
89.22
°
γ angle
60.81
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2CoCl4
Li
12.00 · 28.6%
Co
6.00 · 14.3%
Cl
24.00 · 57.1%
Energy & Stability
Energy above hull
0.0743
eV/atom
Formation energy
-1.5490
eV/atom
Corrected total energy
-160.8604
eV
Raw total energy
-160.8604
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.8860
Total magnetisation
2.4742
μB
Additional Information
Prototype ID
AB2C4_5834_spg1
Decomposition
CoCl2 LiCl
Computed at
2023-10-31 08:01:56
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: agm006223166).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006223166
data_agm006223166
_cell_length_a 7.33813
_cell_length_b 7.32042
_cell_length_c 18.46085
_cell_angle_alpha 88.06222
_cell_angle_beta 89.21645
_cell_angle_gamma 60.80920
_cell_volume 865.24062
_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 0.69325 0.70486 0.82060 1.00000
Li2 Li 0.50868 0.98936 0.98808 1.00000
Li3 Li 0.31889 0.34695 0.79391 1.00000
Li4 Li 0.32424 0.37242 0.45806 1.00000
Li5 Li 0.96507 0.03183 0.50139 1.00000
Li6 Li 0.14218 0.17473 0.66071 1.00000
Li7 Li 0.62189 0.18761 0.18332 1.00000
Li8 Li 0.02543 0.98560 0.98461 1.00000
Li9 Li 0.77202 0.88705 0.33549 1.00000
Li10 Li 0.64040 0.68573 0.18512 1.00000
Li11 Li 0.63244 0.68261 0.55091 1.00000
Li12 Li 0.15622 0.66849 0.26550 1.00000
Co1 Co 0.02048 0.48513 0.99032 1.00000
Co2 Co 0.51586 0.49146 0.98781 1.00000
Co3 Co 0.65194 0.17798 0.66207 1.00000
Co4 Co 0.33421 0.88690 0.35199 1.00000
Co5 Co 0.13984 0.68481 0.66007 1.00000
Co6 Co 0.81389 0.35152 0.33388 1.00000
Cl1 Cl 0.68178 0.63828 0.06035 1.00000
Cl2 Cl 0.48864 0.02094 0.73727 1.00000
Cl3 Cl 0.66623 0.18315 0.05719 1.00000
Cl4 Cl 0.31284 0.35743 0.58680 1.00000
Cl5 Cl 0.47521 0.50844 0.72691 1.00000
Cl6 Cl 0.17100 0.16622 0.05571 1.00000
Cl7 Cl 0.15562 0.71214 0.39692 1.00000
Cl8 Cl 0.27892 0.85957 0.57734 1.00000
Cl9 Cl 0.99488 0.50772 0.73626 1.00000
Cl10 Cl 0.21609 0.62582 0.05626 1.00000
Cl11 Cl 0.13198 0.19785 0.40902 1.00000
Cl12 Cl 0.94892 0.03467 0.25137 1.00000
Cl13 Cl 0.82012 0.85585 0.58244 1.00000
Cl14 Cl 0.97452 0.99736 0.72908 1.00000
Cl15 Cl 0.81284 0.36016 0.91819 1.00000
Cl16 Cl 0.95163 0.51890 0.25251 1.00000
Cl17 Cl 0.66684 0.18550 0.41071 1.00000
Cl18 Cl 0.80976 0.32769 0.58048 1.00000
Cl19 Cl 0.86007 0.80360 0.91721 1.00000
Cl20 Cl 0.50648 0.49561 0.24865 1.00000
Cl21 Cl 0.65224 0.67660 0.40909 1.00000
Cl22 Cl 0.37745 0.78542 0.91539 1.00000
Cl23 Cl 0.46301 0.99929 0.25215 1.00000
Cl24 Cl 0.35197 0.34073 0.91886 1.00000
