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HEAS Data Platform · Materials Science Database

Li2CoOF3

Alexandria ALEX

Alex-ID: agm005248563 · Space group: C2 (#5)

Basic Information

Formula
Li2CoOF3
Alex-ID
agm005248563
Elements
4
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
146.08
ų
Cell a
5.6530
Å
Cell b
5.6530
Å
Cell c
5.1324
Å
α angle
90.13
°
β angle
90.13
°
γ angle
62.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CoOF3
Li
4.00 · 28.6%
Co
2.00 · 14.3%
O
2.00 · 14.3%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-2.4818
eV/atom
Corrected total energy
-75.0871
eV
Raw total energy
-69.9345
eV

Electronic Structure

Indirect band gap
0.9023
eV
Direct band gap
0.9613
eV
DOS at Fermi level
-0.0427
Total magnetisation
7.9983
μB

Additional Information

Prototype ID

ABC2D3_16_spg5

Decomposition

Co3O4 Co(OF)2 CoF2 LiF

Computed at

2023-05-06 16:00:00.479185

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: agm005248563).

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 agm005248563
data_agm005248563
_cell_length_a     5.65304
_cell_length_b     5.65304
_cell_length_c     5.13238
_cell_angle_alpha  90.12502
_cell_angle_beta   90.12502
_cell_angle_gamma  62.95437
_cell_volume       146.07826
_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 0.34371 0.04661 0.50134 1.00000
  Li2 Li 0.06423 0.34374 0.97967 1.00000
  Li3 Li 0.95339 0.65629 0.49866 1.00000
  Li4 Li 0.65626 0.93577 0.02033 1.00000
  Co1 Co 0.61508 0.38492 0.50000 1.00000
  Co2 Co 0.35364 0.64636 0.00000 1.00000
  O1 O 0.29694 0.50205 0.30158 1.00000
  O2 O 0.49795 0.70306 0.69842 1.00000
  F1 F 0.73124 0.01329 0.37054 1.00000
  F2 F 0.99699 0.72001 0.86223 1.00000
  F3 F 0.47821 0.25431 0.80825 1.00000
  F4 F 0.74569 0.52179 0.19175 1.00000
  F5 F 0.98671 0.26876 0.62946 1.00000
  F6 F 0.27999 0.00301 0.13777 1.00000
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