Navigation

HEAS Data Platform · Materials Science Database

H3CCl

Alexandria ALEX

Alex-ID: agm071242088 · Space group: P4_332 (#212)

Basic Information

Formula
H3CCl
Alex-ID
agm071242088
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
230.93
ų
Cell a
6.1352
Å
Cell b
6.1352
Å
Cell c
6.1352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3CCl
H
12.00 · 60.0%
C
4.00 · 20.0%
Cl
4.00 · 20.0%

Energy & Stability

Energy above hull
2.3116
eV/atom
Formation energy
1.7720
eV/atom
Corrected total energy
-45.3469
eV
Raw total energy
-45.3469
eV

Electronic Structure

Indirect band gap
0.4362
eV
Direct band gap
0.4362
eV
DOS at Fermi level
-0.1268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

H4C C HCl

Computed at

2024-10-21 18:53:21.344917

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: agm071242088).

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 agm071242088
data_agm071242088
_cell_length_a     6.13517
_cell_length_b     6.13517
_cell_length_c     6.13517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.92945
_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
  H1 H 0.12500 0.31991 0.93009 1.00000
  H2 H 0.37500 0.68009 0.43009 1.00000
  H3 H 0.87500 0.81991 0.56991 1.00000
  H4 H 0.62500 0.18009 0.06991 1.00000
  H5 H 0.93009 0.12500 0.31991 1.00000
  H6 H 0.43009 0.37500 0.68009 1.00000
  H7 H 0.56991 0.87500 0.81991 1.00000
  H8 H 0.06991 0.62500 0.18009 1.00000
  H9 H 0.31991 0.93009 0.12500 1.00000
  H10 H 0.68009 0.43009 0.37500 1.00000
  H11 H 0.81991 0.56991 0.87500 1.00000
  H12 H 0.18009 0.06991 0.62500 1.00000
  C1 C 0.62500 0.62500 0.62500 1.00000
  C2 C 0.87500 0.37500 0.12500 1.00000
  C3 C 0.37500 0.12500 0.87500 1.00000
  C4 C 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.12500 0.12500 0.12500 1.00000
  Cl2 Cl 0.37500 0.87500 0.62500 1.00000
  Cl3 Cl 0.87500 0.62500 0.37500 1.00000
  Cl4 Cl 0.62500 0.37500 0.87500 1.00000
Get direct link