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CoOF

Alexandria ALEX

Alex-ID: agm005246169 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CoOF
Alex-ID
agm005246169
Elements
3
Sites
24
Space group
Pm (#6)
Crystal system
monoclinic
Volume
252.16
ų
Cell a
2.9821
Å
Cell b
4.6412
Å
Cell c
18.2345
Å
α angle
87.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoOF
Co
8.00 · 33.3%
O
8.00 · 33.3%
F
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-1.6690
eV/atom
Corrected total energy
-148.0751
eV
Raw total energy
-127.4648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
4.5573
Total magnetisation
0.9485
μB

Additional Information

Prototype ID

ABC_126_spg10

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-10 05:10:46.222465

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: agm005246169).

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 agm005246169
data_agm005246169
_cell_length_a     2.98207
_cell_length_b     4.64123
_cell_length_c     18.23448
_cell_angle_alpha  87.61798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.15591
_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 0.96229 0.99495 1.00000
  Co2 Co 0.00000 0.13406 0.75098 1.00000
  Co3 Co 0.00000 0.02116 0.50213 1.00000
  Co4 Co 0.00000 0.91437 0.24920 1.00000
  Co5 Co 0.50000 0.55373 0.87064 1.00000
  Co6 Co 0.50000 0.57952 0.62691 1.00000
  Co7 Co 0.50000 0.46024 0.37800 1.00000
  Co8 Co 0.50000 0.36289 0.12245 1.00000
  O1 O 0.50000 0.27629 0.80020 1.00000
  O2 O 0.50000 0.12168 0.04632 1.00000
  O3 O 0.00000 0.29527 0.42806 1.00000
  O4 O 0.00000 0.18874 0.17639 1.00000
  O5 O 0.00000 0.41379 0.67962 1.00000
  O6 O 0.00000 0.75178 0.57601 1.00000
  O7 O 0.00000 0.63277 0.32707 1.00000
  O8 O 0.50000 0.81002 0.94509 1.00000
  F1 F 0.50000 0.23021 0.55123 1.00000
  F2 F 0.50000 0.11525 0.30187 1.00000
  F3 F 0.00000 0.33753 0.92170 1.00000
  F4 F 0.00000 0.78207 0.81896 1.00000
  F5 F 0.00000 0.61134 0.07725 1.00000
  F6 F 0.50000 0.94165 0.70125 1.00000
  F7 F 0.50000 0.81415 0.45357 1.00000
  F8 F 0.50000 0.68920 0.20013 1.00000
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