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Li3Co3F8

Alexandria ALEX

Alex-ID: agm005696487 · Space group: R-3m (#166)

Basic Information

Formula
Li3Co3F8
Alex-ID
agm005696487
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.96
ų
Cell a
6.0857
Å
Cell b
6.0857
Å
Cell c
6.0857
Å
α angle
59.88
°
β angle
59.88
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Co3F8
Li
3.00 · 21.4%
Co
3.00 · 21.4%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-2.5261
eV/atom
Corrected total energy
-73.8423
eV
Raw total energy
-68.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4695
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

CoF2 Co LiF

Computed at

2023-06-29 10:02:13.472873

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: agm005696487).

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 agm005696487
data_agm005696487
_cell_length_a     6.08571
_cell_length_b     6.08570
_cell_length_c     6.08571
_cell_angle_alpha  59.88431
_cell_angle_beta   59.88430
_cell_angle_gamma  59.88431
_cell_volume       158.95579
_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 0.37803 0.37803 0.37803 1.00000
  Li2 Li 0.62197 0.62197 0.62197 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  F1 F 0.75243 0.75243 0.75243 1.00000
  F2 F 0.23053 0.75848 0.75848 1.00000
  F3 F 0.75848 0.23053 0.75848 1.00000
  F4 F 0.75848 0.75848 0.23053 1.00000
  F5 F 0.24757 0.24757 0.24757 1.00000
  F6 F 0.76947 0.24152 0.24152 1.00000
  F7 F 0.24152 0.76947 0.24152 1.00000
  F8 F 0.24152 0.24152 0.76947 1.00000
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