Co2O3F

Alexandria ALEX

Alex-ID: agm005259067 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Co2O3F

Alex-ID

agm005259067

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

228.63

Å³

Cell a

4.4061

Cell b

5.9231

Cell c

9.2478

α angle

108.66

β angle

90.86

γ angle

90.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co2O3F

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.1671

eV/atom

Formation energy

-1.3373

eV/atom

Corrected total energy

-154.2657

Raw total energy

-130.8462

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0372

DOS at Fermi level

5.4357

Total magnetisation

13.0383

μB

Additional Information

Prototype ID

AB2C3_48_spg12

Decomposition

Co(OF)2 Co3O4

Computed at

2023-05-09 23:07:09.507490

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: agm005259067).

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 agm005259067
data_agm005259067
_cell_length_a     4.40612
_cell_length_b     5.92314
_cell_length_c     9.24781
_cell_angle_alpha  108.65914
_cell_angle_beta   90.85788
_cell_angle_gamma  90.09910
_cell_volume       228.63335
_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 0.46691 0.62915 0.76146 1.00000
  Co2 Co 0.51828 0.11991 0.73582 1.00000
  Co3 Co 0.51218 0.38342 0.25541 1.00000
  Co4 Co 0.53433 0.86367 0.24513 1.00000
  Co5 Co 0.98864 0.50289 0.00505 1.00000
  Co6 Co 0.00828 0.74764 0.50044 1.00000
  Co7 Co 0.96568 0.99753 0.99535 1.00000
  Co8 Co 0.00522 0.25257 0.49903 1.00000
  O1 O 0.80515 0.30479 0.10352 1.00000
  O2 O 0.80843 0.04698 0.59328 1.00000
  O3 O 0.80469 0.79476 0.10042 1.00000
  O4 O 0.67363 0.92479 0.84479 1.00000
  O5 O 0.70454 0.17225 0.34664 1.00000
  O6 O 0.68443 0.42290 0.84897 1.00000
  O7 O 0.70367 0.67287 0.34846 1.00000
  O8 O 0.29966 0.82755 0.65411 1.00000
  O9 O 0.30286 0.32719 0.65308 1.00000
  O10 O 0.31841 0.57740 0.15532 1.00000
  O11 O 0.20133 0.45200 0.40306 1.00000
  O12 O 0.18001 0.70120 0.90447 1.00000
  F1 F 0.78097 0.55537 0.60979 1.00000
  F2 F 0.31343 0.07461 0.14867 1.00000
  F3 F 0.22233 0.94667 0.39207 1.00000
  F4 F 0.19694 0.20188 0.89565 1.00000

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