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Li2Co4O3F8

Alexandria ALEX

Alex-ID: agm005232256 · Space group: P-1 (#2)

Basic Information

Formula
Li2Co4O3F8
Alex-ID
agm005232256
Elements
4
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.33
ų
Cell a
5.0446
Å
Cell b
6.3373
Å
Cell c
6.9963
Å
α angle
108.70
°
β angle
104.89
°
γ angle
96.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Co4O3F8
Li
2.00 · 11.8%
Co
4.00 · 23.5%
O
3.00 · 17.6%
F
8.00 · 47.1%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-2.1449
eV/atom
Corrected total energy
-95.0243
eV
Raw total energy
-85.4215
eV

Electronic Structure

Indirect band gap
0.2900
eV
Direct band gap
0.5594
eV
DOS at Fermi level
0.2799
Total magnetisation
13.9975
μB

Additional Information

Prototype ID

A2B3C4D8_0_spg2

Decomposition

Co3O4 Co(OF)2 CoF2 LiF

Computed at

2023-05-07 11:56:02.364468

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: agm005232256).

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 agm005232256
data_agm005232256
_cell_length_a     5.04464
_cell_length_b     6.33732
_cell_length_c     6.99628
_cell_angle_alpha  108.70372
_cell_angle_beta   104.89248
_cell_angle_gamma  96.10978
_cell_volume       200.33459
_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 0.68456 0.18913 0.40956 1.00000
  Li2 Li 0.31544 0.81087 0.59044 1.00000
  Co1 Co 0.89367 0.24629 0.96699 1.00000
  Co2 Co 0.34053 0.37306 0.77184 1.00000
  Co3 Co 0.65947 0.62694 0.22816 1.00000
  Co4 Co 0.10633 0.75371 0.03301 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.74192 0.52808 0.95820 1.00000
  O3 O 0.25808 0.47192 0.04180 1.00000
  F1 F 0.48297 0.10343 0.81327 1.00000
  F2 F 0.94521 0.19733 0.66785 1.00000
  F3 F 0.38933 0.29407 0.51184 1.00000
  F4 F 0.79917 0.34982 0.24977 1.00000
  F5 F 0.20083 0.65018 0.75023 1.00000
  F6 F 0.61067 0.70593 0.48816 1.00000
  F7 F 0.05479 0.80267 0.33215 1.00000
  F8 F 0.51703 0.89657 0.18673 1.00000
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