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Co6OF11

Alexandria ALEX

Alex-ID: agm003222015 · Space group: Amm2 (#38)

Basic Information

Formula
Co6OF11
Alex-ID
agm003222015
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
216.78
ų
Cell a
10.6419
Å
Cell b
10.6419
Å
Cell c
3.1544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6OF11
Co
6.00 · 33.3%
O
1.00 · 5.6%
F
11.00 · 61.1%

Energy & Stability

Energy above hull
0.2827
eV/atom
Formation energy
-2.0038
eV/atom
Corrected total energy
-99.3960
eV
Raw total energy
-87.4497
eV

Electronic Structure

Indirect band gap
0.5557
eV
Direct band gap
0.6343
eV
DOS at Fermi level
-0.3921
Total magnetisation
5.0033
μB

Additional Information

Prototype ID

AB6C11_0_spg38

Decomposition

Co(OF)2 Co3O4 CoF2

Computed at

2021-12-07 12:33:44.596246

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: agm003222015).

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 agm003222015
data_agm003222015
_cell_length_a     10.64189
_cell_length_b     10.64189
_cell_length_c     3.15441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.64060
_cell_volume       216.77568
_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 0.99981 0.00019 0.00000 1.00000
  Co2 Co 0.49187 0.50813 0.50000 1.00000
  Co3 Co 0.66207 0.33793 0.00000 1.00000
  Co4 Co 0.83134 0.16866 0.50000 1.00000
  Co5 Co 0.16966 0.83034 0.50000 1.00000
  Co6 Co 0.34249 0.65751 0.00000 1.00000
  O1 O 0.40522 0.59478 0.50000 1.00000
  F1 F 0.70464 0.69735 0.00000 1.00000
  F2 F 0.30265 0.29536 0.00000 1.00000
  F3 F 0.95874 0.62720 0.00000 1.00000
  F4 F 0.59218 0.40782 0.50000 1.00000
  F5 F 0.72576 0.27424 0.50000 1.00000
  F6 F 0.06542 0.93458 0.50000 1.00000
  F7 F 0.37280 0.04126 0.00000 1.00000
  F8 F 0.64816 0.98331 0.00000 1.00000
  F9 F 0.93531 0.06469 0.50000 1.00000
  F10 F 0.27496 0.72504 0.50000 1.00000
  F11 F 0.01669 0.35184 0.00000 1.00000
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