LiCo3(OF3)2

Alexandria ALEX

Alex-ID: agm003233263 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiCo3(OF3)2

Alex-ID

agm003233263

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

254.20

Å³

Cell a

4.5720

Cell b

5.5137

Cell c

10.1633

α angle

97.13

β angle

89.30

γ angle

89.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCo3(OF3)2

2.00 · 8.3%

6.00 · 25.0%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0857

eV/atom

Formation energy

-2.1320

eV/atom

Corrected total energy

-134.6182

Raw total energy

-120.5650

Electronic Structure

Indirect band gap

0.6045

Direct band gap

0.6265

DOS at Fermi level

-0.0571

Total magnetisation

11.9903

μB

Additional Information

Prototype ID

AB2C3D6_18_spg7

Decomposition

Co3O4 Co(OF)2 CoF2 LiF

Computed at

2021-12-11 02:09:00.730766

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: agm003233263).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003233263
data_agm003233263
_cell_length_a     4.57204
_cell_length_b     5.51371
_cell_length_c     10.16329
_cell_angle_alpha  97.13084
_cell_angle_beta   89.30468
_cell_angle_gamma  89.92227
_cell_volume       254.20412
_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 1.00000 1.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.97252 0.73168 0.24280 1.00000
  Co3 Co 0.02748 0.26832 0.75719 1.00000
  Co4 Co 0.50000 0.49999 1.00000 1.00000
  Co5 Co 0.47406 0.26978 0.25465 1.00000
  Co6 Co 0.52593 0.73023 0.74535 1.00000
  O1 O 0.68854 0.53012 0.16699 1.00000
  O2 O 0.18827 0.47015 0.33278 1.00000
  O3 O 0.81174 0.52986 0.66721 1.00000
  O4 O 0.31145 0.46988 0.83302 1.00000
  F1 F 0.20710 0.72067 0.07232 1.00000
  F2 F 0.69029 0.27358 0.42159 1.00000
  F3 F 0.30972 0.72642 0.57842 1.00000
  F4 F 0.79290 0.27933 0.92768 1.00000
  F5 F 0.30395 0.24189 0.07061 1.00000
  F6 F 0.79930 0.77393 0.42410 1.00000
  F7 F 0.20070 0.22608 0.57589 1.00000
  F8 F 0.69606 0.75810 0.92939 1.00000
  F9 F 0.78316 0.03387 0.17822 1.00000
  F10 F 0.27935 0.96668 0.31310 1.00000
  F11 F 0.72065 0.03333 0.68690 1.00000
  F12 F 0.21685 0.96613 0.82178 1.00000

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