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LiCoF4

Alexandria ALEX

Alex-ID: agm005279903 · Space group: P2_1/c (#14)

Basic Information

Formula
LiCoF4
Alex-ID
agm005279903
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
132.31
ų
Cell a
4.7415
Å
Cell b
5.5649
Å
Cell c
5.5712
Å
α angle
64.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoF4
Li
2.00 · 16.7%
Co
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-2.5020
eV/atom
Corrected total energy
-59.4636
eV
Raw total energy
-55.7156
eV

Electronic Structure

Indirect band gap
1.3756
eV
Direct band gap
1.4143
eV
DOS at Fermi level
-0.0003
Total magnetisation
4.0213
μB

Additional Information

Prototype ID

ABC4_211_spg14

Decomposition

LiCoF4

Computed at

2023-04-21 15:44:50.176436

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: agm005279903).

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 agm005279903
data_agm005279903
_cell_length_a     4.74149
_cell_length_b     5.56494
_cell_length_c     5.57124
_cell_angle_alpha  64.16107
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.30647
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  F1 F 0.79453 0.14387 0.68064 1.00000
  F2 F 0.82267 0.67782 0.12937 1.00000
  F3 F 0.20547 0.85613 0.31936 1.00000
  F4 F 0.29453 0.85613 0.81936 1.00000
  F5 F 0.70547 0.14387 0.18064 1.00000
  F6 F 0.17733 0.32218 0.87063 1.00000
  F7 F 0.67733 0.67782 0.62937 1.00000
  F8 F 0.32267 0.32218 0.37063 1.00000
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