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Co3(OF2)2

Alexandria ALEX

Alex-ID: agm003222004 · Space group: P2_1/c (#14)

Basic Information

Formula
Co3(OF2)2
Alex-ID
agm003222004
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
194.02
ų
Cell a
4.5044
Å
Cell b
9.3992
Å
Cell c
4.5839
Å
α angle
88.70
°
β angle
90.00
°
γ angle
90.00
°

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
0.1249
eV/atom
Formation energy
-1.8683
eV/atom
Corrected total energy
-107.5696
eV
Raw total energy
-93.5164
eV

Electronic Structure

Indirect band gap
0.0650
eV
Direct band gap
0.0695
eV
DOS at Fermi level
2.1399
Total magnetisation
14.0034
μB

Additional Information

Prototype ID

A2B3C4_19_spg4

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2021-12-07 09:52:16.534573

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: agm003222004).

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 agm003222004
data_agm003222004
_cell_length_a     4.50439
_cell_length_b     9.39922
_cell_length_c     4.58392
_cell_angle_alpha  88.69865
_cell_angle_beta   90.00006
_cell_angle_gamma  90.00021
_cell_volume       194.02299
_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 0.50002 0.83334 0.50001 1.00000
  Co2 Co 0.47445 0.16015 0.53424 1.00000
  Co3 Co 0.52554 0.50651 0.46576 1.00000
  Co4 Co 0.99998 0.33333 0.00000 1.00000
  Co5 Co 0.97446 0.00651 0.96576 1.00000
  Co6 Co 0.02555 0.66016 0.03423 1.00000
  O1 O 0.82636 0.50081 0.19397 1.00000
  O2 O 0.32637 0.66587 0.30603 1.00000
  O3 O 0.67364 0.00080 0.69398 1.00000
  O4 O 0.17363 0.16586 0.80604 1.00000
  F1 F 0.76808 0.16981 0.21221 1.00000
  F2 F 0.26809 0.99685 0.28778 1.00000
  F3 F 0.73192 0.66981 0.71220 1.00000
  F4 F 0.23190 0.49685 0.78778 1.00000
  F5 F 0.80213 0.84046 0.18835 1.00000
  F6 F 0.30210 0.32620 0.31165 1.00000
  F7 F 0.69787 0.34046 0.68834 1.00000
  F8 F 0.19790 0.82621 0.81164 1.00000
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