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LiCo2OF3

Alexandria ALEX

Alex-ID: agm005226789 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LiCo2OF3
Alex-ID
agm005226789
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
320.71
ų
Cell a
5.1851
Å
Cell b
5.9950
Å
Cell c
10.3172
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2OF3
Li
4.00 · 14.3%
Co
8.00 · 28.6%
O
4.00 · 14.3%
F
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-2.2272
eV/atom
Corrected total energy
-163.8856
eV
Raw total energy
-146.0845
eV

Electronic Structure

Indirect band gap
2.1420
eV
Direct band gap
2.1420
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0176
μB

Additional Information

Prototype ID

ABC2D3_19_spg33

Decomposition

CoO CoF2 LiF

Computed at

2023-05-11 16:13:46.497196

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: agm005226789).

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 agm005226789
data_agm005226789
_cell_length_a     5.18513
_cell_length_b     5.99503
_cell_length_c     10.31718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.70948
_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 0.97668 0.75000 0.41072 1.00000
  Li2 Li 0.52332 0.75000 0.91072 1.00000
  Li3 Li 0.47668 0.25000 0.08928 1.00000
  Li4 Li 0.02332 0.25000 0.58928 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00845 0.25000 0.25588 1.00000
  Co4 Co 0.49155 0.25000 0.75588 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.50000 1.00000
  Co7 Co 0.50845 0.75000 0.24412 1.00000
  Co8 Co 0.99155 0.75000 0.74412 1.00000
  O1 O 0.83452 0.25000 0.08680 1.00000
  O2 O 0.66548 0.25000 0.58680 1.00000
  O3 O 0.33452 0.75000 0.41320 1.00000
  O4 O 0.16548 0.75000 0.91320 1.00000
  F1 F 0.78639 0.75000 0.57351 1.00000
  F2 F 0.77589 0.98856 0.33384 1.00000
  F3 F 0.77589 0.51144 0.33384 1.00000
  F4 F 0.72411 0.98856 0.83384 1.00000
  F5 F 0.72411 0.51144 0.83384 1.00000
  F6 F 0.71361 0.75000 0.07351 1.00000
  F7 F 0.28639 0.25000 0.92649 1.00000
  F8 F 0.27589 0.01144 0.16616 1.00000
  F9 F 0.27589 0.48856 0.16616 1.00000
  F10 F 0.22411 0.48856 0.66616 1.00000
  F11 F 0.22411 0.01144 0.66616 1.00000
  F12 F 0.21361 0.25000 0.42649 1.00000
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