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Co3(OF2)2

Alexandria ALEX

Alex-ID: agm003222003 · Space group: P-1 (#2)

Basic Information

Formula
Co3(OF2)2
Alex-ID
agm003222003
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
201.88
ų
Cell a
4.7300
Å
Cell b
5.6094
Å
Cell c
7.6574
Å
α angle
85.79
°
β angle
86.56
°
γ angle
86.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(OF2)2
Co
6.00 · 33.3%
O
4.00 · 22.2%
F
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-1.8878
eV/atom
Corrected total energy
-107.9201
eV
Raw total energy
-93.8669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
2.8391
Total magnetisation
17.8342
μB

Additional Information

Prototype ID

A2B3C4_20_spg2

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2021-12-07 10:49:57.034329

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: agm003222003).

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 agm003222003
data_agm003222003
_cell_length_a     4.72995
_cell_length_b     5.60942
_cell_length_c     7.65742
_cell_angle_alpha  85.78990
_cell_angle_beta   86.55537
_cell_angle_gamma  86.27413
_cell_volume       201.88012
_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
  Co1 Co 0.51384 0.15253 0.83553 1.00000
  Co2 Co 0.48616 0.84747 0.16447 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.00000 0.50000 1.00000
  Co5 Co 0.01558 0.32349 0.15831 1.00000
  Co6 Co 0.98442 0.67651 0.84169 1.00000
  O1 O 0.70107 0.18798 0.60927 1.00000
  O2 O 0.67903 0.87608 0.94067 1.00000
  O3 O 0.29893 0.81202 0.39073 1.00000
  O4 O 0.32097 0.12392 0.05933 1.00000
  F1 F 0.80156 0.04308 0.26884 1.00000
  F2 F 0.80696 0.69407 0.59916 1.00000
  F3 F 0.80137 0.37092 0.93353 1.00000
  F4 F 0.69637 0.55046 0.25591 1.00000
  F5 F 0.30363 0.44954 0.74409 1.00000
  F6 F 0.19863 0.62908 0.06647 1.00000
  F7 F 0.19844 0.95692 0.73116 1.00000
  F8 F 0.19304 0.30593 0.40084 1.00000
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