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Li4CoO3F

Alexandria ALEX

Alex-ID: agm005275980 · Space group: P1 (#1)

Basic Information

Formula
Li4CoO3F
Alex-ID
agm005275980
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
186.99
ų
Cell a
5.0377
Å
Cell b
5.3890
Å
Cell c
7.6833
Å
α angle
90.00
°
β angle
103.15
°
γ angle
112.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CoO3F
Li
8.00 · 44.4%
Co
2.00 · 11.1%
O
6.00 · 33.3%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-2.0741
eV/atom
Corrected total energy
-99.4818
eV
Raw total energy
-91.5200
eV

Electronic Structure

Indirect band gap
1.4507
eV
Direct band gap
1.5293
eV
DOS at Fermi level
-0.0001
Total magnetisation
-0.0191
μB

Additional Information

Prototype ID

ABC3D4_144_spg1

Decomposition

Li5CoO4 LiCoO2 LiF

Computed at

2023-05-07 16:02:05.474901

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: agm005275980).

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 agm005275980
data_agm005275980
_cell_length_a     5.03769
_cell_length_b     5.38901
_cell_length_c     7.68326
_cell_angle_alpha  89.99798
_cell_angle_beta   103.14620
_cell_angle_gamma  112.35517
_cell_volume       186.98631
_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 0.03881 0.46400 0.20103 1.00000
  Li2 Li 0.35640 0.31066 0.89462 1.00000
  Li3 Li 0.07986 0.07563 0.51355 1.00000
  Li4 Li 0.59834 0.34813 0.58793 1.00000
  Li5 Li 0.21757 0.61071 0.53806 1.00000
  Li6 Li 0.60996 0.53794 0.26441 1.00000
  Li7 Li 0.70548 0.92389 0.11310 1.00000
  Li8 Li 0.10237 0.72740 0.85454 1.00000
  Co1 Co 0.75169 0.03018 0.77720 1.00000
  Co2 Co 0.26737 0.06311 0.22198 1.00000
  O1 O 0.01305 0.02448 0.98480 1.00000
  O2 O 0.36797 0.98113 0.70674 1.00000
  O3 O 0.96936 0.30450 0.66795 1.00000
  O4 O 0.31070 0.35997 0.38421 1.00000
  O5 O 0.00770 0.78881 0.31800 1.00000
  O6 O 0.61540 0.21755 0.15923 1.00000
  F1 F 0.64597 0.60963 0.75889 1.00000
  F2 F 0.34200 0.62230 0.05375 1.00000
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