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Li4Co4(OF3)3

Alexandria ALEX

Alex-ID: agm005239849 · Space group: P1 (#1)

Basic Information

Formula
Li4Co4(OF3)3
Alex-ID
agm005239849
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.18
ų
Cell a
5.0700
Å
Cell b
5.5058
Å
Cell c
8.8854
Å
α angle
72.64
°
β angle
75.46
°
γ angle
63.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Co4(OF3)3
Li
4.00 · 20.0%
Co
4.00 · 20.0%
O
3.00 · 15.0%
F
9.00 · 45.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-2.3242
eV/atom
Corrected total energy
-110.2937
eV
Raw total energy
-100.6908
eV

Electronic Structure

Indirect band gap
0.4553
eV
Direct band gap
0.4829
eV
DOS at Fermi level
0.2812
Total magnetisation
13.0132
μB

Additional Information

Prototype ID

A3B4C4D9_0_spg1

Decomposition

Co3O4 Co(OF)2 CoF2 LiF

Computed at

2023-05-08 04:09:43.106503

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: agm005239849).

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 agm005239849
data_agm005239849
_cell_length_a     5.06996
_cell_length_b     5.50581
_cell_length_c     8.88536
_cell_angle_alpha  72.63731
_cell_angle_beta   75.45903
_cell_angle_gamma  63.12362
_cell_volume       209.18105
_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 0.56812 0.75468 0.15066 1.00000
  Li2 Li 0.79572 0.99223 0.40523 1.00000
  Li3 Li 0.04437 0.25826 0.64494 1.00000
  Li4 Li 0.28914 0.49945 0.91073 1.00000
  Co1 Co 0.46886 0.51238 0.50057 1.00000
  Co2 Co 0.01753 0.02947 0.00208 1.00000
  Co3 Co 0.24658 0.26355 0.25271 1.00000
  Co4 Co 0.69452 0.78538 0.75969 1.00000
  O1 O 0.30792 0.95625 0.81013 1.00000
  O2 O 0.20248 0.19837 0.08104 1.00000
  O3 O 0.31153 0.30512 0.42487 1.00000
  F1 F 0.22441 0.88426 0.36805 1.00000
  F2 F 0.79886 0.44597 0.30399 1.00000
  F3 F 0.70565 0.68372 0.55641 1.00000
  F4 F 0.72708 0.38273 0.86372 1.00000
  F5 F 0.29240 0.62049 0.11521 1.00000
  F6 F 0.83345 0.79395 0.94993 1.00000
  F7 F 0.15948 0.55429 0.70318 1.00000
  F8 F 0.69898 0.03153 0.19980 1.00000
  F9 F 0.76727 0.12404 0.61229 1.00000
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