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Cl2O2F

Alexandria ALEX

Alex-ID: agm005963665 · Space group: P-1 (#2)

Basic Information

Formula
Cl2O2F
Alex-ID
agm005963665
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.40
ų
Cell a
6.9700
Å
Cell b
4.7166
Å
Cell c
7.5813
Å
α angle
31.46
°
β angle
66.26
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cl2O2F
Cl
2.00 · 40.0%
O
2.00 · 40.0%
F
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2269
eV/atom
Formation energy
-0.5852
eV/atom
Corrected total energy
-16.7706
eV
Raw total energy
-15.3660
eV

Electronic Structure

Indirect band gap
0.4182
eV
Direct band gap
0.5994
eV
DOS at Fermi level
0.1442
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

AB2C2_2904_spg2

Decomposition

Cl3O2F ClO2F

Computed at

2023-08-04 03:52:10.465176

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: agm005963665).

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 agm005963665
data_agm005963665
_cell_length_a     6.96996
_cell_length_b     4.71656
_cell_length_c     7.58126
_cell_angle_alpha  31.46184
_cell_angle_beta   66.26379
_cell_angle_gamma  59.92733
_cell_volume       112.39850
_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 0.76675 0.72917 0.78644 1.00000
  Cl2 Cl 0.23325 0.27083 0.21356 1.00000
  O1 O 0.57364 0.35064 0.61800 1.00000
  O2 O 0.42636 0.64936 0.38200 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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