Li8Co(O2F)2

Alexandria ALEX

Alex-ID: agm005250164 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li8Co(O2F)2

Alex-ID

agm005250164

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

279.38

Å³

Cell a

5.3923

Cell b

5.6090

Cell c

10.6944

α angle

77.68

β angle

81.37

γ angle

62.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li8Co(O2F)2

16.00 · 53.3%

2.00 · 6.7%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0984

eV/atom

Formation energy

-2.1758

eV/atom

Corrected total energy

-155.4915

Raw total energy

-146.1252

Electronic Structure

Indirect band gap

1.8955

Direct band gap

1.9810

DOS at Fermi level

0.0000

Total magnetisation

4.0038

μB

Additional Information

Prototype ID

AB2C4D8_18_spg2

Decomposition

Li6CoO4 LiF

Computed at

2023-05-14 06:43:09.350395

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: agm005250164).

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 agm005250164
data_agm005250164
_cell_length_a     5.39231
_cell_length_b     5.60897
_cell_length_c     10.69443
_cell_angle_alpha  77.68451
_cell_angle_beta   81.36601
_cell_angle_gamma  62.32660
_cell_volume       279.37633
_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 0.26638 0.86724 0.31055 1.00000
  Li2 Li 0.35685 0.81436 0.68675 1.00000
  Li3 Li 0.62455 0.92024 0.18345 1.00000
  Li4 Li 0.72067 0.83756 0.54227 1.00000
  Li5 Li 0.58360 0.74898 0.99212 1.00000
  Li6 Li 0.01835 0.73136 0.83794 1.00000
  Li7 Li 0.93842 0.56801 0.33535 1.00000
  Li8 Li 0.66001 0.43104 0.83222 1.00000
  Li9 Li 0.33999 0.56896 0.16778 1.00000
  Li10 Li 0.06158 0.43199 0.66465 1.00000
  Li11 Li 0.98165 0.26864 0.16206 1.00000
  Li12 Li 0.41640 0.25102 0.00788 1.00000
  Li13 Li 0.27933 0.16244 0.45773 1.00000
  Li14 Li 0.64315 0.18564 0.31325 1.00000
  Li15 Li 0.37545 0.07976 0.81655 1.00000
  Li16 Li 0.73362 0.13276 0.68945 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  O1 O 0.29601 0.95210 0.11481 1.00000
  O2 O 0.32515 0.75531 0.88231 1.00000
  O3 O 0.58754 0.85417 0.37787 1.00000
  O4 O 0.69210 0.49923 0.63626 1.00000
  O5 O 0.30790 0.50077 0.36374 1.00000
  O6 O 0.41246 0.14583 0.62213 1.00000
  O7 O 0.67485 0.24469 0.11769 1.00000
  O8 O 0.70399 0.04790 0.88519 1.00000
  F1 F 0.96782 0.61078 0.14034 1.00000
  F2 F 0.02927 0.80007 0.64445 1.00000
  F3 F 0.97073 0.19993 0.35555 1.00000
  F4 F 0.03218 0.38922 0.85966 1.00000

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