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LiCo2O2F3

Alexandria ALEX

Alex-ID: agm005262017 · Space group: Cmcm (#63)

Basic Information

Formula
LiCo2O2F3
Alex-ID
agm005262017
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.45
ų
Cell a
5.2397
Å
Cell b
5.2397
Å
Cell c
10.4010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2O2F3
Li
2.00 · 12.5%
Co
4.00 · 25.0%
O
4.00 · 25.0%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-2.0148
eV/atom
Corrected total energy
-92.9159
eV
Raw total energy
-82.6108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.4253
Total magnetisation
13.3066
μB

Additional Information

Prototype ID

AB2C2D3_4_spg12

Decomposition

Co3O4 Co(OF)2 CoF2 LiF

Computed at

2023-05-07 05:03:09.931010

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: agm005262017).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005262017
data_agm005262017
_cell_length_a     5.23971
_cell_length_b     5.23971
_cell_length_c     10.40102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.23709
_cell_volume       186.44816
_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 0.82646 0.17354 0.75000 1.00000
  Li2 Li 0.17354 0.82646 0.25000 1.00000
  Co1 Co 0.85250 0.14750 0.05779 1.00000
  Co2 Co 0.85250 0.14750 0.44221 1.00000
  Co3 Co 0.14750 0.85250 0.55779 1.00000
  Co4 Co 0.14750 0.85250 0.94221 1.00000
  O1 O 0.67508 0.32492 0.95375 1.00000
  O2 O 0.67508 0.32492 0.54625 1.00000
  O3 O 0.32492 0.67508 0.45375 1.00000
  O4 O 0.32492 0.67508 0.04625 1.00000
  F1 F 0.96039 0.03961 0.61855 1.00000
  F2 F 0.96039 0.03961 0.88145 1.00000
  F3 F 0.76367 0.23633 0.25000 1.00000
  F4 F 0.23633 0.76367 0.75000 1.00000
  F5 F 0.03961 0.96039 0.11855 1.00000
  F6 F 0.03961 0.96039 0.38145 1.00000
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