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HEAS Data Platform · Materials Science Database

Co6O5F7

Alexandria ALEX

Alex-ID: agm005258652 · Space group: P1 (#1)

Basic Information

Formula
Co6O5F7
Alex-ID
agm005258652
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
190.23
ų
Cell a
5.4711
Å
Cell b
5.5080
Å
Cell c
7.0630
Å
α angle
73.44
°
β angle
73.87
°
γ angle
72.50
°

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
0.1543
eV/atom
Formation energy
-1.7412
eV/atom
Corrected total energy
-108.8185
eV
Raw total energy
-94.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
6.0890
Total magnetisation
13.3190
μB

Additional Information

Prototype ID

A5B6C7_5_spg8

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2023-05-07 18:12:42.773194

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: agm005258652).

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 agm005258652
data_agm005258652
_cell_length_a     5.47105
_cell_length_b     5.50803
_cell_length_c     7.06302
_cell_angle_alpha  73.44455
_cell_angle_beta   73.87119
_cell_angle_gamma  72.49870
_cell_volume       190.23005
_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 0.66734 0.70224 0.83945 1.00000
  Co2 Co 0.67281 0.62640 0.31701 1.00000
  Co3 Co 0.35808 0.32090 0.66927 1.00000
  Co4 Co 0.31361 0.33399 0.17012 1.00000
  Co5 Co 0.98640 0.00673 0.49720 1.00000
  Co6 Co 0.99232 0.01495 0.99968 1.00000
  O1 O 0.23186 0.23166 0.96396 1.00000
  O2 O 0.43386 0.41624 0.37458 1.00000
  O3 O 0.76788 0.78317 0.03124 1.00000
  O4 O 0.96129 0.34674 0.32991 1.00000
  O5 O 0.64885 0.03882 0.66839 1.00000
  F1 F 0.35849 0.94381 0.33934 1.00000
  F2 F 0.05162 0.63799 0.66190 1.00000
  F3 F 0.58121 0.58060 0.63597 1.00000
  F4 F 0.89077 0.88046 0.29884 1.00000
  F5 F 0.10363 0.10254 0.70122 1.00000
  F6 F 0.29405 0.70781 0.00093 1.00000
  F7 F 0.68594 0.32495 0.00097 1.00000
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