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Co6O7F5

Alexandria ALEX

Alex-ID: agm005273652 · Space group: C2 (#5)

Basic Information

Formula
Co6O7F5
Alex-ID
agm005273652
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
178.42
ų
Cell a
4.4567
Å
Cell b
4.4567
Å
Cell c
8.9974
Å
α angle
89.91
°
β angle
89.91
°
γ angle
86.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6O7F5
Co
6.00 · 33.3%
O
7.00 · 38.9%
F
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1770
eV/atom
Formation energy
-1.5229
eV/atom
Corrected total energy
-111.9658
eV
Raw total energy
-95.8058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
3.5427
Total magnetisation
10.6111
μB

Additional Information

Prototype ID

A5B6C7_3_spg38

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-07 18:58:33.364635

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: agm005273652).

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 agm005273652
data_agm005273652
_cell_length_a     4.45671
_cell_length_b     4.45671
_cell_length_c     8.99737
_cell_angle_alpha  89.91473
_cell_angle_beta   89.91473
_cell_angle_gamma  86.73600
_cell_volume       178.41756
_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 0.00599 0.00226 0.32326 1.00000
  Co2 Co 0.97645 0.02355 0.00000 1.00000
  Co3 Co 0.99774 0.99401 0.67674 1.00000
  Co4 Co 0.48025 0.47144 0.17047 1.00000
  Co5 Co 0.50135 0.49865 0.50000 1.00000
  Co6 Co 0.52856 0.51975 0.82953 1.00000
  O1 O 0.81870 0.81603 0.83870 1.00000
  O2 O 0.68862 0.31138 0.00000 1.00000
  O3 O 0.68256 0.28890 0.33050 1.00000
  O4 O 0.71110 0.31744 0.66950 1.00000
  O5 O 0.32211 0.70553 0.66832 1.00000
  O6 O 0.29447 0.67789 0.33168 1.00000
  O7 O 0.18397 0.18130 0.16130 1.00000
  F1 F 0.77627 0.76977 0.16382 1.00000
  F2 F 0.80889 0.80494 0.49205 1.00000
  F3 F 0.29769 0.70231 0.00000 1.00000
  F4 F 0.19506 0.19111 0.50795 1.00000
  F5 F 0.23023 0.22373 0.83618 1.00000
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