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CF

Alexandria ALEX

Alex-ID: agm004449348 · Space group: Pnma (#62)

Basic Information

Formula
CF
Alex-ID
agm004449348
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
210.04
ų
Cell a
6.6079
Å
Cell b
3.3679
Å
Cell c
9.4380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CF
C
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8359
eV/atom
Formation energy
-0.5366
eV/atom
Corrected total energy
-93.7405
eV
Raw total energy
-93.7405
eV

Electronic Structure

Indirect band gap
1.4559
eV
Direct band gap
1.7739
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2560_spg62

Decomposition

CF4 C

Computed at

2022-05-29 16:15:43.215802

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: agm004449348).

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 agm004449348
data_agm004449348
_cell_length_a     6.60786
_cell_length_b     3.36785
_cell_length_c     9.43802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.03664
_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 0.67412 0.25000 0.52113 1.00000
  C2 C 0.17412 0.25000 0.97887 1.00000
  C3 C 0.32588 0.75000 0.47887 1.00000
  C4 C 0.82588 0.75000 0.02113 1.00000
  C5 C 0.00000 0.00000 0.00000 1.00000
  C6 C 0.50000 0.50000 0.50000 1.00000
  C7 C 0.00000 0.50000 0.00000 1.00000
  C8 C 0.50000 0.00000 0.50000 1.00000
  F1 F 0.82601 0.25000 0.42209 1.00000
  F2 F 0.32601 0.25000 0.07791 1.00000
  F3 F 0.17399 0.75000 0.57791 1.00000
  F4 F 0.67399 0.75000 0.92209 1.00000
  F5 F 0.26915 0.25000 0.84941 1.00000
  F6 F 0.76915 0.25000 0.65059 1.00000
  F7 F 0.73085 0.75000 0.15059 1.00000
  F8 F 0.23085 0.75000 0.34941 1.00000
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