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HEAS Data Platform · Materials Science Database

LiCoOF2

Alexandria ALEX

Alex-ID: agm005507982 · Space group: Cc (#9)

Basic Information

Formula
LiCoOF2
Alex-ID
agm005507982
Elements
4
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
104.52
ų
Cell a
5.0439
Å
Cell b
5.0439
Å
Cell c
5.6592
Å
α angle
60.30
°
β angle
60.30
°
γ angle
63.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoOF2
Li
2.00 · 20.0%
Co
2.00 · 20.0%
O
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
-2.2202
eV/atom
Corrected total energy
-55.8760
eV
Raw total energy
-50.7235
eV

Electronic Structure

Indirect band gap
0.2566
eV
Direct band gap
0.3191
eV
DOS at Fermi level
0.0989
Total magnetisation
8.0037
μB

Additional Information

Prototype ID

ABCD2_4_spg108

Decomposition

Co3O4 Co(OF)2 CoF2 LiF

Computed at

2023-03-20 07:01:55.338368

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: agm005507982).

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 agm005507982
data_agm005507982
_cell_length_a     5.04389
_cell_length_b     5.04389
_cell_length_c     5.65920
_cell_angle_alpha  60.29678
_cell_angle_beta   60.29678
_cell_angle_gamma  63.18983
_cell_volume       104.51778
_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 0.46442 0.91984 0.65401 1.00000
  Li2 Li 0.91984 0.46442 0.15401 1.00000
  Co1 Co 0.73636 0.22416 0.78995 1.00000
  Co2 Co 0.22416 0.73636 0.28995 1.00000
  O1 O 0.60101 0.87547 0.01546 1.00000
  O2 O 0.87547 0.60101 0.51546 1.00000
  F1 F 0.34033 0.52525 0.99251 1.00000
  F2 F 0.99740 0.14060 0.01705 1.00000
  F3 F 0.14060 0.99740 0.51705 1.00000
  F4 F 0.52525 0.34033 0.49251 1.00000
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