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Cl(OF3)2

Alexandria ALEX

Alex-ID: agm005771908 · Space group: P-1 (#2)

Basic Information

Formula
Cl(OF3)2
Alex-ID
agm005771908
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.88
ų
Cell a
3.6920
Å
Cell b
10.2162
Å
Cell c
13.8930
Å
α angle
67.26
°
β angle
40.65
°
γ angle
55.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cl(OF3)2
Cl
2.00 · 11.1%
O
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.7922
eV/atom
Corrected total energy
-53.6461
eV
Raw total energy
-50.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
11.9018
Total magnetisation
2.9180
μB

Additional Information

Prototype ID

AB2C6_2980_spg2

Decomposition

ClF5 O2F

Computed at

2023-07-09 05:47:14.692388

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: agm005771908).

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 agm005771908
data_agm005771908
_cell_length_a     3.69199
_cell_length_b     10.21615
_cell_length_c     13.89301
_cell_angle_alpha  67.26039
_cell_angle_beta   40.65147
_cell_angle_gamma  55.61783
_cell_volume       280.87512
_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 0.31551 0.23494 0.85547 1.00000
  Cl2 Cl 0.68449 0.76506 0.14453 1.00000
  O1 O 0.97949 0.71120 0.65135 1.00000
  O2 O 0.46719 0.31115 0.26585 1.00000
  O3 O 0.02051 0.28880 0.34865 1.00000
  O4 O 0.53281 0.68885 0.73415 1.00000
  F1 F 0.29399 0.63849 0.36013 1.00000
  F2 F 0.77879 0.62417 0.37330 1.00000
  F3 F 0.70601 0.36151 0.63987 1.00000
  F4 F 0.22121 0.37583 0.62670 1.00000
  F5 F 0.65605 0.91669 0.48090 1.00000
  F6 F 0.43401 0.61742 0.06004 1.00000
  F7 F 0.34395 0.08331 0.51910 1.00000
  F8 F 0.56599 0.38258 0.93996 1.00000
  F9 F 0.00271 0.84923 0.98454 1.00000
  F10 F 0.95291 0.91915 0.21818 1.00000
  F11 F 0.99729 0.15077 0.01546 1.00000
  F12 F 0.04709 0.08085 0.78182 1.00000
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