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Co3OF5

Alexandria ALEX

Alex-ID: agm005230652 · Space group: C2/m (#12)

Basic Information

Formula
Co3OF5
Alex-ID
agm005230652
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.70
ų
Cell a
5.6528
Å
Cell b
5.6528
Å
Cell c
7.2497
Å
α angle
73.33
°
β angle
73.33
°
γ angle
73.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3OF5
Co
6.00 · 33.3%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-2.1187
eV/atom
Corrected total energy
-105.0009
eV
Raw total energy
-92.3523
eV

Electronic Structure

Indirect band gap
0.2794
eV
Direct band gap
0.3277
eV
DOS at Fermi level
0.4781
Total magnetisation
17.9773
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-07 19:18:30.407593

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: agm005230652).

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 agm005230652
data_agm005230652
_cell_length_a     5.65279
_cell_length_b     5.65279
_cell_length_c     7.24970
_cell_angle_alpha  73.32817
_cell_angle_beta   73.32817
_cell_angle_gamma  73.85346
_cell_volume       207.69572
_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 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.85747 0.85747 0.14679 1.00000
  Co4 Co 0.83662 0.83662 0.67301 1.00000
  Co5 Co 0.16338 0.16338 0.32699 1.00000
  Co6 Co 0.14253 0.14253 0.85321 1.00000
  O1 O 0.92851 0.92851 0.86465 1.00000
  O2 O 0.07149 0.07149 0.13535 1.00000
  F1 F 0.19858 0.80142 0.50000 1.00000
  F2 F 0.53513 0.14219 0.17252 1.00000
  F3 F 0.61614 0.61614 0.19694 1.00000
  F4 F 0.25828 0.25828 0.54004 1.00000
  F5 F 0.74172 0.74172 0.45996 1.00000
  F6 F 0.38386 0.38386 0.80306 1.00000
  F7 F 0.80142 0.19858 0.50000 1.00000
  F8 F 0.14219 0.53513 0.17252 1.00000
  F9 F 0.46487 0.85781 0.82748 1.00000
  F10 F 0.85781 0.46487 0.82748 1.00000
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