C2(OF2)3

Alexandria ALEX

Alex-ID: agm005251997 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

C2(OF2)3

Alex-ID

agm005251997

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

304.39

Å³

Cell a

4.9709

Cell b

7.6490

Cell c

8.2301

α angle

78.68

β angle

86.32

γ angle

83.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

C2(OF2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0952

eV/atom

Formation energy

-1.6946

eV/atom

Corrected total energy

-120.9737

Raw total energy

-116.7599

Electronic Structure

Indirect band gap

4.3472

Direct band gap

4.3565

DOS at Fermi level

0.0000

Total magnetisation

0.0814

μB

Additional Information

Prototype ID

A2B3C6_150_spg2

Decomposition

O2F CO2 CF4

Computed at

2023-05-08 20:22:27.763421

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: agm005251997).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005251997
data_agm005251997
_cell_length_a     4.97088
_cell_length_b     7.64900
_cell_length_c     8.23007
_cell_angle_alpha  78.68070
_cell_angle_beta   86.32439
_cell_angle_gamma  83.15625
_cell_volume       304.38647
_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
  C1 C 0.13854 0.76295 0.16199 1.00000
  C2 C 0.86146 0.23705 0.83801 1.00000
  C3 C 0.54100 0.26477 0.35150 1.00000
  C4 C 0.45900 0.73523 0.64850 1.00000
  O1 O 0.12404 0.59513 0.26627 1.00000
  O2 O 0.87596 0.40487 0.73373 1.00000
  O3 O 0.24853 0.45878 0.17579 1.00000
  O4 O 0.75147 0.54122 0.82421 1.00000
  O5 O 0.52971 0.41508 0.22180 1.00000
  O6 O 0.47029 0.58492 0.77820 1.00000
  F1 F 0.01291 0.88053 0.25120 1.00000
  F2 F 0.98709 0.11947 0.74880 1.00000
  F3 F 0.00922 0.77693 0.01998 1.00000
  F4 F 0.99078 0.22307 0.98002 1.00000
  F5 F 0.39598 0.79936 0.12187 1.00000
  F6 F 0.60402 0.20064 0.87813 1.00000
  F7 F 0.80591 0.22722 0.38248 1.00000
  F8 F 0.19409 0.77278 0.61752 1.00000
  F9 F 0.44842 0.12265 0.30770 1.00000
  F10 F 0.55158 0.87735 0.69230 1.00000
  F11 F 0.39940 0.29883 0.48925 1.00000
  F12 F 0.60060 0.70117 0.51075 1.00000

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