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CClF3

Alexandria ALEX

Alex-ID: agm080665909 · Space group: P1 (#1)

Basic Information

Formula
CClF3
Alex-ID
agm080665909
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
385.90
ų
Cell a
7.1812
Å
Cell b
7.3009
Å
Cell c
7.3609
Å
α angle
90.20
°
β angle
90.51
°
γ angle
89.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CClF3
C
4.00 · 20.0%
Cl
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.7932
eV/atom
Corrected total energy
-94.8224
eV
Raw total energy
-94.8224
eV

Electronic Structure

Indirect band gap
6.6652
eV
Direct band gap
6.6983
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2561
μB

Additional Information

Prototype ID

ABC3_10765_spg1

Decomposition

CCl4 CF4

Computed at

2025-02-26 19:21:05

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: agm080665909).

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 agm080665909
data_agm080665909
_cell_length_a     7.18121
_cell_length_b     7.30089
_cell_length_c     7.36093
_cell_angle_alpha  90.19692
_cell_angle_beta   90.51191
_cell_angle_gamma  89.63260
_cell_volume       385.90260
_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 0.30296 0.28329 0.22219 1.00000
  C2 C 0.78590 0.21319 0.85639 1.00000
  C3 C 0.79852 0.72293 0.27156 1.00000
  C4 C 0.29796 0.77989 0.65058 1.00000
  Cl1 Cl 0.51191 0.70637 0.74093 1.00000
  Cl2 Cl 0.29709 0.06639 0.11826 1.00000
  Cl3 Cl 0.96980 0.31123 0.73728 1.00000
  Cl4 Cl 0.82783 0.93621 0.37941 1.00000
  F1 F 0.75645 0.30266 0.01505 1.00000
  F2 F 0.44550 0.29351 0.34265 1.00000
  F3 F 0.25211 0.68189 0.50054 1.00000
  F4 F 0.92208 0.70300 0.13542 1.00000
  F5 F 0.30470 0.95861 0.60409 1.00000
  F6 F 0.14245 0.31597 0.31181 1.00000
  F7 F 0.62490 0.70892 0.20076 1.00000
  F8 F 0.82326 0.03559 0.89471 1.00000
  F9 F 0.82475 0.58486 0.39068 1.00000
  F10 F 0.32418 0.41592 0.09679 1.00000
  F11 F 0.62665 0.22063 0.75702 1.00000
  F12 F 0.16100 0.75894 0.77386 1.00000
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