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Co2O3F

Alexandria ALEX

Alex-ID: agm005257940 · Space group: Imma (#74)

Basic Information

Formula
Co2O3F
Alex-ID
agm005257940
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
113.03
ų
Cell a
5.2794
Å
Cell b
5.2794
Å
Cell c
5.2794
Å
α angle
111.86
°
β angle
110.05
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2O3F
Co
4.00 · 33.3%
O
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
-1.3505
eV/atom
Corrected total energy
-77.2920
eV
Raw total energy
-65.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
1.9638
Total magnetisation
6.3268
μB

Additional Information

Prototype ID

AB2C3_109_spg74

Decomposition

Co(OF)2 Co3O4

Computed at

2023-05-05 07:25:25.821598

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: agm005257940).

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 agm005257940
data_agm005257940
_cell_length_a     5.27940
_cell_length_b     5.27940
_cell_length_c     5.27940
_cell_angle_alpha  111.85919
_cell_angle_beta   110.04658
_cell_angle_gamma  106.55223
_cell_volume       113.02554
_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 0.97260 0.22121 0.74861 1.00000
  Co2 Co 0.49993 0.49853 0.49860 1.00000
  Co3 Co 0.02740 0.77601 0.24861 1.00000
  Co4 Co 0.50007 0.99867 0.99860 1.00000
  O1 O 0.68967 0.93822 0.74855 1.00000
  O2 O 0.31033 0.05888 0.24855 1.00000
  O3 O 0.80580 0.49851 0.80454 1.00000
  O4 O 0.80604 0.99874 0.30454 1.00000
  O5 O 0.19396 0.49851 0.19271 1.00000
  O6 O 0.19420 0.99874 0.69271 1.00000
  F1 F 0.72054 0.46925 0.24871 1.00000
  F2 F 0.27946 0.52817 0.74871 1.00000
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