Li2Co3F8
Alexandria ALEXAlex-ID: agm071344575 · Space group: P4_332 (#212)
Basic Information
Formula
Li2Co3F8
Alex-ID
agm071344575
Elements
3
Sites
52
Space group
P4_332 (#212)
Crystal system
cubic
Volume
635.54
ų
Cell a
8.5977
Å
Cell b
8.5977
Å
Cell c
8.5977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Co3F8
Li
8.00 · 15.4%
Co
12.00 · 23.1%
F
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0164
eV/atom
Formation energy
-2.6119
eV/atom
Corrected total energy
-282.0734
eV
Raw total energy
-259.5854
eV
Electronic Structure
Indirect band gap
3.1072
eV
Direct band gap
3.1095
eV
DOS at Fermi level
0.0000
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
A2B3C8_17_spg212
Decomposition
CoF2 LiF
Computed at
2024-09-10 05:17:39.186756
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: agm071344575).
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 agm071344575
data_agm071344575
_cell_length_a 8.59765
_cell_length_b 8.59765
_cell_length_c 8.59765
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 635.53501
_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 0.48975 0.48975 0.48975 1.00000
Li2 Li 0.51025 0.98975 0.01025 1.00000
Li3 Li 0.76025 0.76025 0.76025 1.00000
Li4 Li 0.73975 0.23975 0.26025 1.00000
Li5 Li 0.01025 0.51025 0.98975 1.00000
Li6 Li 0.98975 0.01025 0.51025 1.00000
Li7 Li 0.26025 0.73975 0.23975 1.00000
Li8 Li 0.23975 0.26025 0.73975 1.00000
Co1 Co 0.64248 0.60752 0.12500 1.00000
Co2 Co 0.60752 0.12500 0.64248 1.00000
Co3 Co 0.62500 0.85752 0.39248 1.00000
Co4 Co 0.89248 0.87500 0.14248 1.00000
Co5 Co 0.87500 0.14248 0.89248 1.00000
Co6 Co 0.85752 0.39248 0.62500 1.00000
Co7 Co 0.12500 0.64248 0.60752 1.00000
Co8 Co 0.14248 0.89248 0.87500 1.00000
Co9 Co 0.10752 0.37500 0.35752 1.00000
Co10 Co 0.39248 0.62500 0.85752 1.00000
Co11 Co 0.35752 0.10752 0.37500 1.00000
Co12 Co 0.37500 0.35752 0.10752 1.00000
F1 F 0.62467 0.63872 0.88905 1.00000
F2 F 0.63872 0.88905 0.62467 1.00000
F3 F 0.61128 0.62533 0.36095 1.00000
F4 F 0.62533 0.36095 0.61128 1.00000
F5 F 0.64388 0.85612 0.14388 1.00000
F6 F 0.63905 0.11128 0.87467 1.00000
F7 F 0.60612 0.10612 0.39388 1.00000
F8 F 0.61095 0.37533 0.13872 1.00000
F9 F 0.88905 0.62467 0.63872 1.00000
F10 F 0.87467 0.63905 0.11128 1.00000
F11 F 0.89388 0.89388 0.89388 1.00000
F12 F 0.86095 0.88872 0.37467 1.00000
F13 F 0.85612 0.14388 0.64388 1.00000
F14 F 0.88872 0.37467 0.86095 1.00000
F15 F 0.86128 0.11095 0.12467 1.00000
F16 F 0.87533 0.36128 0.38905 1.00000
F17 F 0.14388 0.64388 0.85612 1.00000
F18 F 0.11128 0.87467 0.63905 1.00000
F19 F 0.12467 0.86128 0.11095 1.00000
F20 F 0.11095 0.12467 0.86128 1.00000
F21 F 0.13872 0.61095 0.37533 1.00000
F22 F 0.12533 0.13905 0.38872 1.00000
F23 F 0.10612 0.39388 0.60612 1.00000
F24 F 0.13905 0.38872 0.12533 1.00000
F25 F 0.36095 0.61128 0.62533 1.00000
F26 F 0.39388 0.60612 0.10612 1.00000
F27 F 0.37467 0.86095 0.88872 1.00000
F28 F 0.37533 0.13872 0.61095 1.00000
F29 F 0.38872 0.12533 0.13905 1.00000
F30 F 0.38905 0.87533 0.36128 1.00000
F31 F 0.36128 0.38905 0.87533 1.00000
F32 F 0.35612 0.35612 0.35612 1.00000
