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CCl4

Alexandria ALEX

Alex-ID: agm080808491 · Space group: P1 (#1)

Basic Information

Formula
CCl4
Alex-ID
agm080808491
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
629.81
ų
Cell a
8.4492
Å
Cell b
8.6646
Å
Cell c
8.6032
Å
α angle
89.54
°
β angle
89.90
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CCl4
C
3.00 · 20.0%
Cl
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.6187
eV/atom
Corrected total energy
-51.9982
eV
Raw total energy
-51.9982
eV

Electronic Structure

Indirect band gap
4.5896
eV
Direct band gap
4.5946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2369_spg1

Decomposition

CCl4

Computed at

2025-03-07 23:32:55

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: agm080808491).

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 agm080808491
data_agm080808491
_cell_length_a     8.44923
_cell_length_b     8.66462
_cell_length_c     8.60317
_cell_angle_alpha  89.53907
_cell_angle_beta   89.89874
_cell_angle_gamma  89.77339
_cell_volume       629.80678
_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 0.40659 0.91581 0.43624 1.00000
  C2 C 0.91942 0.42490 0.43465 1.00000
  C3 C 0.47322 0.45857 0.92870 1.00000
  Cl1 Cl 0.03198 0.43758 0.60887 1.00000
  Cl2 Cl 0.29403 0.56773 0.93819 1.00000
  Cl3 Cl 0.79173 0.58717 0.41980 1.00000
  Cl4 Cl 0.05013 0.42253 0.27231 1.00000
  Cl5 Cl 0.63694 0.58669 0.92343 1.00000
  Cl6 Cl 0.48703 0.86049 0.25382 1.00000
  Cl7 Cl 0.47259 0.34442 0.75865 1.00000
  Cl8 Cl 0.48698 0.33752 0.09548 1.00000
  Cl9 Cl 0.56286 0.93383 0.57393 1.00000
  Cl10 Cl 0.80696 0.25229 0.43834 1.00000
  Cl11 Cl 0.27138 0.77397 0.50204 1.00000
  Cl12 Cl 0.30817 0.09651 0.41555 1.00000
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