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Co2OF3

Alexandria ALEX

Alex-ID: agm005277879 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Co2OF3
Alex-ID
agm005277879
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
278.46
ų
Cell a
7.2512
Å
Cell b
7.2512
Å
Cell c
6.9618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2OF3
Co
8.00 · 33.3%
O
4.00 · 16.7%
F
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-1.9195
eV/atom
Corrected total energy
-139.9371
eV
Raw total energy
-122.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
3.0745
Total magnetisation
24.0008
μB

Additional Information

Prototype ID

AB2C3_51_spg65

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-10 03:47:32.838998

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: agm005277879).

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 agm005277879
data_agm005277879
_cell_length_a     7.25122
_cell_length_b     7.25122
_cell_length_c     6.96184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.47402
_cell_volume       278.45779
_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 0.77046 0.77046 0.00000 1.00000
  Co2 Co 0.22954 0.22954 0.00000 1.00000
  Co3 Co 0.75603 0.24397 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.00000 0.00000 0.50000 1.00000
  Co6 Co 0.24397 0.75603 0.00000 1.00000
  Co7 Co 0.50000 0.00000 0.50000 1.00000
  Co8 Co 0.00000 0.50000 0.50000 1.00000
  O1 O 0.90216 0.09784 0.00000 1.00000
  O2 O 0.09784 0.90216 0.00000 1.00000
  O3 O 0.33974 0.66026 0.50000 1.00000
  O4 O 0.66026 0.33974 0.50000 1.00000
  F1 F 0.40483 0.59517 0.00000 1.00000
  F2 F 0.77177 0.77177 0.68446 1.00000
  F3 F 0.22823 0.22823 0.68446 1.00000
  F4 F 0.50000 0.00000 0.80633 1.00000
  F5 F 0.00000 0.50000 0.80633 1.00000
  F6 F 0.77177 0.77177 0.31554 1.00000
  F7 F 0.22823 0.22823 0.31554 1.00000
  F8 F 0.85890 0.14110 0.50000 1.00000
  F9 F 0.59517 0.40483 0.00000 1.00000
  F10 F 0.14110 0.85890 0.50000 1.00000
  F11 F 0.50000 0.00000 0.19367 1.00000
  F12 F 0.00000 0.50000 0.19367 1.00000
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