Li2Co4OF8
Alexandria ALEXAlex-ID: agm006232129 · Space group: P1 (#1)
Basic Information
Formula
Li2Co4OF8
Alex-ID
agm006232129
Elements
4
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
695.20
ų
Cell a
5.3099
Å
Cell b
9.0442
Å
Cell c
14.4765
Å
α angle
90.13
°
β angle
89.83
°
γ angle
89.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Co4OF8
Li
8.00 · 13.3%
Co
16.00 · 26.7%
O
4.00 · 6.7%
F
32.00 · 53.3%
Energy & Stability
Energy above hull
0.1015
eV/atom
Formation energy
-2.3483
eV/atom
Corrected total energy
-335.4822
eV
Raw total energy
-302.6891
eV
Electronic Structure
Indirect band gap
1.4939
eV
Direct band gap
1.4964
eV
DOS at Fermi level
-0.0004
Total magnetisation
34.0030
μB
Additional Information
Prototype ID
AB2C4D8_206_spg1
Decomposition
CoO CoF2 LiF
Computed at
2024-11-05 00:11:36
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: agm006232129).
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 agm006232129
data_agm006232129
_cell_length_a 5.30987
_cell_length_b 9.04415
_cell_length_c 14.47648
_cell_angle_alpha 90.12664
_cell_angle_beta 89.83412
_cell_angle_gamma 89.89502
_cell_volume 695.20239
_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 0.99694 0.00301 0.16019 1.00000
Li2 Li 0.00974 0.00467 0.36742 1.00000
Li3 Li 0.48507 0.48744 0.65342 1.00000
Li4 Li 0.48363 0.54295 0.82989 1.00000
Li5 Li 0.47570 0.51074 0.35293 1.00000
Li6 Li 0.50925 0.47068 0.15710 1.00000
Li7 Li 0.01260 0.03826 0.65083 1.00000
Li8 Li 0.98812 0.97877 0.84910 1.00000
Co1 Co 0.01635 0.33513 0.31657 1.00000
Co2 Co 0.01548 0.65700 0.17882 1.00000
Co3 Co 0.97527 0.64035 0.45903 1.00000
Co4 Co 0.98619 0.32404 0.00583 1.00000
Co5 Co 0.50485 0.17626 0.50632 1.00000
Co6 Co 0.49808 0.82696 0.99785 1.00000
Co7 Co 0.50343 0.84545 0.69079 1.00000
Co8 Co 0.48707 0.16799 0.82153 1.00000
Co9 Co 0.47875 0.82561 0.18724 1.00000
Co10 Co 0.48152 0.16197 0.31855 1.00000
Co11 Co 0.47771 0.15772 0.02295 1.00000
Co12 Co 0.48557 0.83835 0.49359 1.00000
Co13 Co 0.02915 0.67207 0.99310 1.00000
Co14 Co 0.04591 0.33300 0.49871 1.00000
Co15 Co 0.01541 0.66366 0.67770 1.00000
Co16 Co 0.00448 0.37742 0.79324 1.00000
O1 O 0.14644 0.47720 0.40971 1.00000
O2 O 0.20990 0.17849 0.41507 1.00000
O3 O 0.20293 0.80439 0.09022 1.00000
O4 O 0.20540 0.52118 0.74328 1.00000
F1 F 0.13762 0.16702 0.76562 1.00000
F2 F 0.14931 0.86337 0.73936 1.00000
F3 F 0.14355 0.83088 0.43112 1.00000
F4 F 0.13800 0.15951 0.08113 1.00000
F5 F 0.15479 0.49364 0.07838 1.00000
F6 F 0.29986 0.99051 0.25398 1.00000
F7 F 0.31358 0.30687 0.92319 1.00000
F8 F 0.34409 0.69251 0.59142 1.00000
F9 F 0.36663 0.99879 0.58945 1.00000
F10 F 0.35037 0.00793 0.91943 1.00000
F11 F 0.35696 0.32947 0.58611 1.00000
F12 F 0.34889 0.67260 0.91714 1.00000
F13 F 0.34961 0.33223 0.24301 1.00000
F14 F 0.35446 0.63467 0.24414 1.00000
F15 F 0.66902 0.66432 0.74239 1.00000
F16 F 0.63861 0.34967 0.76481 1.00000
F17 F 0.62907 0.67839 0.41551 1.00000
F18 F 0.65946 0.32690 0.07615 1.00000
F19 F 0.64859 0.00266 0.41944 1.00000
F20 F 0.64298 0.98885 0.08989 1.00000
F21 F 0.67413 0.33178 0.40258 1.00000
F22 F 0.69725 0.66354 0.08379 1.00000
F23 F 0.68618 0.01026 0.75593 1.00000
F24 F 0.82246 0.49329 0.24012 1.00000
F25 F 0.78934 0.16575 0.92098 1.00000
F26 F 0.80214 0.83190 0.59379 1.00000
F27 F 0.88007 0.48833 0.91591 1.00000
F28 F 0.86764 0.51748 0.57481 1.00000
F29 F 0.85116 0.17933 0.57037 1.00000
F30 F 0.83075 0.82776 0.92613 1.00000
F31 F 0.84067 0.14584 0.26656 1.00000
F32 F 0.83183 0.83321 0.23638 1.00000
