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Co3OF5

Alexandria ALEX

Alex-ID: agm003222012 · Space group: P-1 (#2)

Basic Information

Formula
Co3OF5
Alex-ID
agm003222012
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.66
ų
Cell a
5.6686
Å
Cell b
5.6858
Å
Cell c
7.5054
Å
α angle
72.02
°
β angle
71.79
°
γ angle
70.29
°

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
0.0498
eV/atom
Formation energy
-2.1389
eV/atom
Corrected total energy
-105.3653
eV
Raw total energy
-92.7168
eV

Electronic Structure

Indirect band gap
0.7040
eV
Direct band gap
0.8157
eV
DOS at Fermi level
-0.1393
Total magnetisation
19.8358
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2021-12-07 12:37:22.942214

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: agm003222012).

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 agm003222012
data_agm003222012
_cell_length_a     5.66861
_cell_length_b     5.68579
_cell_length_c     7.50537
_cell_angle_alpha  72.01505
_cell_angle_beta   71.79337
_cell_angle_gamma  70.28734
_cell_volume       210.65614
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.36795 0.30227 0.16571 1.00000
  Co4 Co 0.33086 0.32159 0.67209 1.00000
  Co5 Co 0.66914 0.67841 0.32791 1.00000
  Co6 Co 0.63205 0.69773 0.83429 1.00000
  O1 O 0.65073 0.03153 0.16478 1.00000
  O2 O 0.34927 0.96847 0.83522 1.00000
  F1 F 0.69376 0.30740 0.49426 1.00000
  F2 F 0.05464 0.61907 0.16696 1.00000
  F3 F 0.11326 0.10136 0.20039 1.00000
  F4 F 0.76518 0.76482 0.53988 1.00000
  F5 F 0.43172 0.43432 0.87039 1.00000
  F6 F 0.23482 0.23518 0.46012 1.00000
  F7 F 0.88674 0.89864 0.79961 1.00000
  F8 F 0.56828 0.56568 0.12961 1.00000
  F9 F 0.30624 0.69260 0.50574 1.00000
  F10 F 0.94536 0.38093 0.83304 1.00000
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