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LiCo6(OF5)2

Alexandria ALEX

Alex-ID: agm005284835 · Space group: P1 (#1)

Basic Information

Formula
LiCo6(OF5)2
Alex-ID
agm005284835
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.89
ų
Cell a
4.8452
Å
Cell b
4.8477
Å
Cell c
9.3307
Å
α angle
89.70
°
β angle
90.18
°
γ angle
87.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo6(OF5)2
Li
1.00 · 5.3%
Co
6.00 · 31.6%
O
2.00 · 10.5%
F
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-2.1430
eV/atom
Corrected total energy
-109.4956
eV
Raw total energy
-96.8470
eV

Electronic Structure

Indirect band gap
1.0267
eV
Direct band gap
1.0519
eV
DOS at Fermi level
-0.0689
Total magnetisation
11.0411
μB

Additional Information

Prototype ID

AB2C6D10_9_spg1

Decomposition

Co3O4 CoF2 LiF

Computed at

2023-05-08 02:30:22.723567

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: agm005284835).

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 agm005284835
data_agm005284835
_cell_length_a     4.84524
_cell_length_b     4.84767
_cell_length_c     9.33073
_cell_angle_alpha  89.70480
_cell_angle_beta   90.17522
_cell_angle_gamma  87.18900
_cell_volume       218.89388
_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 0.49151 0.99016 0.74723 1.00000
  Co1 Co 0.95815 0.02275 0.98776 1.00000
  Co2 Co 0.00909 0.94255 0.64591 1.00000
  Co3 Co 0.98236 0.99248 0.31660 1.00000
  Co4 Co 0.48025 0.49099 0.83089 1.00000
  Co5 Co 0.48785 0.49089 0.14690 1.00000
  Co6 Co 0.47457 0.49147 0.49299 1.00000
  O1 O 0.32794 0.67575 0.67041 1.00000
  O2 O 0.66442 0.29664 0.97212 1.00000
  F1 F 0.17844 0.18390 0.81573 1.00000
  F2 F 0.16281 0.20920 0.14981 1.00000
  F3 F 0.18760 0.17508 0.48698 1.00000
  F4 F 0.27131 0.72202 0.98541 1.00000
  F5 F 0.29048 0.69065 0.31680 1.00000
  F6 F 0.67120 0.29238 0.32166 1.00000
  F7 F 0.68810 0.25097 0.65544 1.00000
  F8 F 0.79223 0.79509 0.82441 1.00000
  F9 F 0.77699 0.80425 0.15017 1.00000
  F10 F 0.79916 0.77445 0.48278 1.00000
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