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CF2

Alexandria ALEX

Alex-ID: agm005274071 · Space group: P-1 (#2)

Basic Information

Formula
CF2
Alex-ID
agm005274071
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.23
ų
Cell a
6.2508
Å
Cell b
6.4462
Å
Cell c
6.6993
Å
α angle
92.79
°
β angle
109.38
°
γ angle
94.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CF2
C
6.00 · 33.3%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2423
eV/atom
Formation energy
-1.5877
eV/atom
Corrected total energy
-100.9684
eV
Raw total energy
-100.9684
eV

Electronic Structure

Indirect band gap
4.9076
eV
Direct band gap
4.9676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2514_spg2

Decomposition

CF4 C

Computed at

2023-05-07 12:56:51.944788

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: agm005274071).

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 agm005274071
data_agm005274071
_cell_length_a     6.25081
_cell_length_b     6.44621
_cell_length_c     6.69926
_cell_angle_alpha  92.79409
_cell_angle_beta   109.37642
_cell_angle_gamma  94.14244
_cell_volume       253.22579
_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 0.54782 0.82563 0.76802 1.00000
  C2 C 0.45218 0.17437 0.23198 1.00000
  C3 C 0.34348 0.74370 0.63690 1.00000
  C4 C 0.65652 0.25630 0.36310 1.00000
  C5 C 0.25573 0.28751 0.10839 1.00000
  C6 C 0.74427 0.71249 0.89161 1.00000
  F1 F 0.69180 0.50265 0.86934 1.00000
  F2 F 0.72249 0.45814 0.40608 1.00000
  F3 F 0.81371 0.77505 0.10240 1.00000
  F4 F 0.92814 0.75360 0.82737 1.00000
  F5 F 0.30820 0.49735 0.13066 1.00000
  F6 F 0.18629 0.22495 0.89760 1.00000
  F7 F 0.07186 0.24640 0.17263 1.00000
  F8 F 0.59165 0.03639 0.79569 1.00000
  F9 F 0.18302 0.86065 0.53391 1.00000
  F10 F 0.27751 0.54186 0.59392 1.00000
  F11 F 0.81698 0.13935 0.46609 1.00000
  F12 F 0.40835 0.96361 0.20431 1.00000
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