Co2OF3

Alexandria ALEX

Alex-ID: agm005274559 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Co2OF3

Alex-ID

agm005274559

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

339.72

Å³

Cell a

4.6650

Cell b

5.6210

Cell c

13.2106

α angle

78.75

β angle

89.34

γ angle

89.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co2OF3

10.00 · 33.3%

5.00 · 16.7%

15.00 · 50.0%

Energy & Stability

Energy above hull

0.1198

eV/atom

Formation energy

-1.9711

eV/atom

Corrected total energy

-176.4714

Raw total energy

-154.2199

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0148

DOS at Fermi level

8.6136

Total magnetisation

8.0599

μB

Additional Information

Prototype ID

AB2C3_105_spg1

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-15 11:37:51.948246

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: agm005274559).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005274559
data_agm005274559
_cell_length_a     4.66501
_cell_length_b     5.62097
_cell_length_c     13.21058
_cell_angle_alpha  78.75358
_cell_angle_beta   89.34109
_cell_angle_gamma  89.44961
_cell_volume       339.72303
_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 0.51213 0.50887 0.00275 1.00000
  Co2 Co 0.47444 0.70225 0.40079 1.00000
  Co3 Co 0.54318 0.29098 0.58793 1.00000
  Co4 Co 0.47696 0.09699 0.20758 1.00000
  Co5 Co 0.52298 0.90795 0.79252 1.00000
  Co6 Co 0.99743 0.19458 0.39690 1.00000
  Co7 Co 0.04906 0.39796 0.81741 1.00000
  Co8 Co 0.96547 0.59846 0.19066 1.00000
  Co9 Co 0.97740 0.80607 0.60601 1.00000
  Co10 Co 0.99709 0.99390 0.00222 1.00000
  O1 O 0.80630 0.68774 0.05577 1.00000
  O2 O 0.71499 0.98436 0.65371 1.00000
  O3 O 0.69388 0.37497 0.46042 1.00000
  O4 O 0.29094 0.02599 0.33353 1.00000
  O5 O 0.20530 0.32081 0.94042 1.00000
  F1 F 0.76464 0.27207 0.26145 1.00000
  F2 F 0.81107 0.09206 0.85716 1.00000
  F3 F 0.80878 0.86520 0.46145 1.00000
  F4 F 0.81802 0.47716 0.66751 1.00000
  F5 F 0.68754 0.17363 0.07499 1.00000
  F6 F 0.70654 0.58172 0.85621 1.00000
  F7 F 0.67782 0.80070 0.25746 1.00000
  F8 F 0.31428 0.23267 0.72852 1.00000
  F9 F 0.31184 0.82831 0.93286 1.00000
  F10 F 0.29920 0.39820 0.14967 1.00000
  F11 F 0.28818 0.61511 0.54716 1.00000
  F12 F 0.20569 0.92555 0.14459 1.00000
  F13 F 0.20809 0.10206 0.53753 1.00000
  F14 F 0.20356 0.71889 0.73985 1.00000
  F15 F 0.16720 0.52477 0.33496 1.00000

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