Li7Co(O2F)2

Alexandria ALEX

Alex-ID: agm005259732 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li7Co(O2F)2

Alex-ID

agm005259732

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

285.23

Å³

Cell a

5.6097

Cell b

5.4339

Cell c

10.7666

α angle

97.43

β angle

80.31

γ angle

117.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li7Co(O2F)2

14.00 · 50.0%

2.00 · 7.1%

8.00 · 28.6%

4.00 · 14.3%

Energy & Stability

Energy above hull

0.1730

eV/atom

Formation energy

-2.1314

eV/atom

Corrected total energy

-146.0690

Raw total energy

-136.7027

Electronic Structure

Indirect band gap

1.6950

Direct band gap

1.8382

DOS at Fermi level

0.0000

Total magnetisation

6.0379

μB

Additional Information

Prototype ID

AB2C4D7_64_spg1

Decomposition

Li5CoO4 LiF

Computed at

2023-05-11 21:28:58.570586

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: agm005259732).

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 agm005259732
data_agm005259732
_cell_length_a     5.60967
_cell_length_b     5.43394
_cell_length_c     10.76662
_cell_angle_alpha  97.42822
_cell_angle_beta   80.30953
_cell_angle_gamma  117.97635
_cell_volume       285.22853
_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 0.97177 0.54782 0.88790 1.00000
  Li2 Li 0.53912 0.98548 0.21597 1.00000
  Li3 Li 0.56051 0.03962 0.67827 1.00000
  Li4 Li 0.09148 0.10786 0.77525 1.00000
  Li5 Li 0.73778 0.54179 0.61742 1.00000
  Li6 Li 0.41167 0.17229 0.91491 1.00000
  Li7 Li 0.14140 0.83639 0.12083 1.00000
  Li8 Li 0.88481 0.13588 0.02973 1.00000
  Li9 Li 0.97013 0.02180 0.55941 1.00000
  Li10 Li 0.43544 0.67430 0.01993 1.00000
  Li11 Li 0.42682 0.12796 0.45391 1.00000
  Li12 Li 0.40547 0.58676 0.77643 1.00000
  Li13 Li 0.97142 0.39465 0.32212 1.00000
  Li14 Li 0.53087 0.38687 0.15299 1.00000
  Co1 Co 0.75589 0.71568 0.36216 1.00000
  Co2 Co 0.28227 0.60941 0.52425 1.00000
  O1 O 0.03527 0.71036 0.47361 1.00000
  O2 O 0.60452 0.33174 0.31020 1.00000
  O3 O 0.19032 0.37280 0.91506 1.00000
  O4 O 0.50133 0.06249 0.04970 1.00000
  O5 O 0.79679 0.73373 0.07171 1.00000
  O6 O 0.30986 0.34225 0.60382 1.00000
  O7 O 0.85315 0.91737 0.19705 1.00000
  O8 O 0.63394 0.94605 0.49255 1.00000
  F1 F 0.76227 0.87105 0.71787 1.00000
  F2 F 0.24200 0.85820 0.78909 1.00000
  F3 F 0.24764 0.59419 0.19659 1.00000
  F4 F 0.70607 0.37519 0.77126 1.00000

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