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CoOF

Alexandria ALEX

Alex-ID: agm005287449 · Space group: P4_12_12 (#92)

Basic Information

Formula
CoOF
Alex-ID
agm005287449
Elements
3
Sites
12
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
122.05
ų
Cell a
4.4638
Å
Cell b
4.4638
Å
Cell c
6.1253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoOF
Co
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-1.6523
eV/atom
Corrected total energy
-73.8381
eV
Raw total energy
-63.5329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
1.8723
Total magnetisation
8.4280
μB

Additional Information

Prototype ID

ABC_347_spg92

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-06 00:43:08.379216

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: agm005287449).

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 agm005287449
data_agm005287449
_cell_length_a     4.46384
_cell_length_b     4.46384
_cell_length_c     6.12535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.05289
_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 0.47267 0.47267 0.00000 1.00000
  Co2 Co 0.52733 0.52733 0.50000 1.00000
  Co3 Co 0.02733 0.97267 0.25000 1.00000
  Co4 Co 0.97267 0.02733 0.75000 1.00000
  O1 O 0.68025 0.31975 0.75000 1.00000
  O2 O 0.81975 0.81975 0.50000 1.00000
  O3 O 0.18025 0.18025 0.00000 1.00000
  O4 O 0.31975 0.68025 0.25000 1.00000
  F1 F 0.72126 0.27874 0.25000 1.00000
  F2 F 0.77874 0.77874 0.00000 1.00000
  F3 F 0.22126 0.22126 0.50000 1.00000
  F4 F 0.27874 0.72126 0.75000 1.00000
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