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CF4

Alexandria ALEX

Alex-ID: agm079867736 · Space group: P1 (#1)

Basic Information

Formula
CF4
Alex-ID
agm079867736
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
254.07
ų
Cell a
6.1781
Å
Cell b
6.0891
Å
Cell c
6.7944
Å
α angle
93.30
°
β angle
84.66
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CF4
C
3.00 · 20.0%
F
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.1917
eV/atom
Corrected total energy
-77.5935
eV
Raw total energy
-77.5935
eV

Electronic Structure

Indirect band gap
8.8230
eV
Direct band gap
8.8751
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3774
μB

Additional Information

Prototype ID

AB4_2369_spg1

Decomposition

CF4

Computed at

2025-02-26 06:31:15

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: agm079867736).

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 agm079867736
data_agm079867736
_cell_length_a     6.17810
_cell_length_b     6.08914
_cell_length_c     6.79440
_cell_angle_alpha  93.30333
_cell_angle_beta   84.66367
_cell_angle_gamma  90.37649
_cell_volume       254.07017
_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 0.08389 0.47087 0.74566 1.00000
  C2 C 0.50581 0.40291 0.14056 1.00000
  C3 C 0.61028 0.92663 0.51344 1.00000
  F1 F 0.28502 0.39405 0.68846 1.00000
  F2 F 0.96988 0.47290 0.58695 1.00000
  F3 F 0.65424 0.39037 0.27188 1.00000
  F4 F 0.48841 0.20695 0.04205 1.00000
  F5 F 0.67161 0.10319 0.62256 1.00000
  F6 F 0.41844 0.96613 0.44363 1.00000
  F7 F 0.09649 0.67550 0.82833 1.00000
  F8 F 0.76163 0.88297 0.36151 1.00000
  F9 F 0.98609 0.33797 0.87846 1.00000
  F10 F 0.56742 0.55679 0.01235 1.00000
  F11 F 0.31188 0.45932 0.23626 1.00000
  F12 F 0.58892 0.75346 0.62790 1.00000
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