Navigation

HEAS Data Platform · Materials Science Database

Co6O5F7

Alexandria ALEX

Alex-ID: agm005242843 · Space group: P1 (#1)

Basic Information

Formula
Co6O5F7
Alex-ID
agm005242843
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.62
ų
Cell a
4.6905
Å
Cell b
5.5458
Å
Cell c
7.6634
Å
α angle
85.08
°
β angle
85.75
°
γ angle
85.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6O5F7
Co
6.00 · 33.3%
O
5.00 · 27.8%
F
7.00 · 38.9%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-1.7683
eV/atom
Corrected total energy
-109.3068
eV
Raw total energy
-94.5513
eV

Electronic Structure

Indirect band gap
0.4520
eV
Direct band gap
0.5049
eV
DOS at Fermi level
-0.3413
Total magnetisation
16.9369
μB

Additional Information

Prototype ID

A5B6C7_20_spg1

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-07 18:16:37.122280

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: agm005242843).

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 agm005242843
data_agm005242843
_cell_length_a     4.69053
_cell_length_b     5.54582
_cell_length_c     7.66338
_cell_angle_alpha  85.07701
_cell_angle_beta   85.74956
_cell_angle_gamma  85.79803
_cell_volume       197.61511
_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 0.50676 0.48525 0.99616 1.00000
  Co2 Co 0.48027 0.17210 0.33436 1.00000
  Co3 Co 0.56080 0.87250 0.68391 1.00000
  Co4 Co 0.99284 0.33008 0.66650 1.00000
  Co5 Co 0.01833 0.64356 0.32359 1.00000
  Co6 Co 0.97634 0.01222 0.00313 1.00000
  O1 O 0.81529 0.05103 0.76796 1.00000
  O2 O 0.70602 0.53594 0.76898 1.00000
  O3 O 0.67674 0.20432 0.10728 1.00000
  O4 O 0.30397 0.13268 0.56610 1.00000
  O5 O 0.30482 0.45778 0.22347 1.00000
  F1 F 0.79825 0.36571 0.42685 1.00000
  F2 F 0.79851 0.70098 0.10509 1.00000
  F3 F 0.69462 0.86255 0.42751 1.00000
  F4 F 0.30857 0.79518 0.90425 1.00000
  F5 F 0.18523 0.95773 0.23402 1.00000
  F6 F 0.19919 0.30076 0.90124 1.00000
  F7 F 0.17346 0.61963 0.55963 1.00000
Get direct link