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Li3Co5OF11

Alexandria ALEX

Alex-ID: agm005258348 · Space group: P1 (#1)

Basic Information

Formula
Li3Co5OF11
Alex-ID
agm005258348
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.82
ų
Cell a
5.7278
Å
Cell b
5.8706
Å
Cell c
9.1662
Å
α angle
104.56
°
β angle
84.51
°
γ angle
122.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Co5OF11
Li
3.00 · 15.0%
Co
5.00 · 25.0%
O
1.00 · 5.0%
F
11.00 · 55.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-2.4114
eV/atom
Corrected total energy
-110.1729
eV
Raw total energy
-100.1006
eV

Electronic Structure

Indirect band gap
2.3223
eV
Direct band gap
2.3241
eV
DOS at Fermi level
0.0000
Total magnetisation
15.0168
μB

Additional Information

Prototype ID

AB3C5D11_8_spg1

Decomposition

CoO CoF2 LiF

Computed at

2023-05-08 09:38:41.791484

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: agm005258348).

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 agm005258348
data_agm005258348
_cell_length_a     5.72780
_cell_length_b     5.87057
_cell_length_c     9.16620
_cell_angle_alpha  104.56437
_cell_angle_beta   84.50629
_cell_angle_gamma  122.66900
_cell_volume       250.81838
_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 0.98801 0.33998 0.95554 1.00000
  Li2 Li 0.89121 0.03567 0.34534 1.00000
  Li3 Li 0.44507 0.87472 0.84321 1.00000
  Co1 Co 0.46011 0.14087 0.49182 1.00000
  Co2 Co 0.44443 0.47217 0.16439 1.00000
  Co3 Co 0.98227 0.76041 0.64273 1.00000
  Co4 Co 0.97944 0.58828 0.31346 1.00000
  Co5 Co 0.71524 0.60437 0.90435 1.00000
  O1 O 0.04814 0.91232 0.46687 1.00000
  F1 F 0.53692 0.34203 0.31546 1.00000
  F2 F 0.45890 0.80480 0.31743 1.00000
  F3 F 0.87060 0.97508 0.84505 1.00000
  F4 F 0.55178 0.24310 0.97590 1.00000
  F5 F 0.89807 0.35666 0.47650 1.00000
  F6 F 0.03764 0.59399 0.82359 1.00000
  F7 F 0.02396 0.28852 0.17161 1.00000
  F8 F 0.39067 0.61490 0.99197 1.00000
  F9 F 0.87625 0.73171 0.14658 1.00000
  F10 F 0.40055 0.93562 0.65795 1.00000
  F11 F 0.57539 0.48432 0.67514 1.00000
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