Navigation

HEAS Data Platform · Materials Science Database

CCl3

Alexandria ALEX

Alex-ID: agm002807779 · Space group: Fd-3m (#227)

Basic Information

Formula
CCl3
Alex-ID
agm002807779
Elements
2
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
184.21
ų
Cell a
6.3844
Å
Cell b
6.3844
Å
Cell c
6.3878
Å
α angle
60.02
°
β angle
60.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CCl3
C
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
1.1809
eV/atom
Formation energy
0.5973
eV/atom
Corrected total energy
-21.1922
eV
Raw total energy
-21.1922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.8266
Total magnetisation
-1.3423
μB

Additional Information

Prototype ID

AB3_580_spg227

Decomposition

CCl4 C

Computed at

2016-01-17 07:19:58

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: agm002807779).

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 agm002807779
data_agm002807779
_cell_length_a     6.38438
_cell_length_b     6.38438
_cell_length_c     6.38780
_cell_angle_alpha  60.01771
_cell_angle_beta   60.01771
_cell_angle_gamma  90.00000
_cell_volume       184.20732
_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 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.37632 0.12500 0.25000 1.00000
  Cl2 Cl 0.37368 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.62368 0.75000 1.00000
  Cl4 Cl 0.87500 0.62632 0.75000 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  Cl6 Cl 0.75000 0.25000 0.50000 1.00000
Get direct link