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HEAS Data Platform · Materials Science Database

Cl6O2F

Alexandria ALEX

Alex-ID: agm005772774 · Space group: P-1 (#2)

Basic Information

Formula
Cl6O2F
Alex-ID
agm005772774
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.97
ų
Cell a
4.4820
Å
Cell b
5.2963
Å
Cell c
11.2454
Å
α angle
98.31
°
β angle
100.77
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cl6O2F
Cl
6.00 · 66.7%
O
2.00 · 22.2%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-0.4877
eV/atom
Corrected total energy
-23.2494
eV
Raw total energy
-21.8448
eV

Electronic Structure

Indirect band gap
0.0400
eV
Direct band gap
0.0759
eV
DOS at Fermi level
6.1113
Total magnetisation
3.0754
μB

Additional Information

Prototype ID

AB2C6_2983_spg2

Decomposition

Cl2O Cl3O2F Cl5F

Computed at

2023-07-09 01:42:01.101724

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: agm005772774).

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 agm005772774
data_agm005772774
_cell_length_a     4.48204
_cell_length_b     5.29626
_cell_length_c     11.24541
_cell_angle_alpha  98.31016
_cell_angle_beta   100.76776
_cell_angle_gamma  74.96617
_cell_volume       251.96634
_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
  Cl1 Cl 0.21290 0.38500 0.78127 1.00000
  Cl2 Cl 0.64338 0.27464 0.39643 1.00000
  Cl3 Cl 0.78710 0.61500 0.21873 1.00000
  Cl4 Cl 0.60910 0.19541 0.88828 1.00000
  Cl5 Cl 0.35662 0.72536 0.60357 1.00000
  Cl6 Cl 0.39090 0.80459 0.11172 1.00000
  O1 O 0.69767 0.68124 0.57899 1.00000
  O2 O 0.30233 0.31876 0.42101 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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