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H7C2Cl

Alexandria ALEX

Alex-ID: agm006201476 · Space group: R3m (#160)

Basic Information

Formula
H7C2Cl
Alex-ID
agm006201476
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
134.61
ų
Cell a
6.9645
Å
Cell b
6.9660
Å
Cell c
5.1547
Å
α angle
132.76
°
β angle
47.31
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7C2Cl
H
7.00 · 70.0%
C
2.00 · 20.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.4202
eV/atom
Corrected total energy
-46.5822
eV
Raw total energy
-46.5822
eV

Electronic Structure

Indirect band gap
5.5942
eV
Direct band gap
5.9466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_800_spg166

Decomposition

H4C C HCl

Computed at

2023-10-25 12:39:02

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: agm006201476).

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 agm006201476
data_agm006201476
_cell_length_a     6.96455
_cell_length_b     6.96597
_cell_length_c     5.15468
_cell_angle_alpha  132.76062
_cell_angle_beta   47.31418
_cell_angle_gamma  119.98009
_cell_volume       134.60610
_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 0.18559 0.88552 0.10442 1.00000
  H2 H 0.77268 0.81538 0.85493 1.00000
  H3 H 0.51427 0.55671 0.85451 1.00000
  H4 H 0.18342 0.14512 0.11094 1.00000
  H5 H 0.42126 0.90718 0.65218 1.00000
  H6 H 0.44278 0.14312 0.10515 1.00000
  H7 H 0.77279 0.55683 0.85493 1.00000
  C1 C 0.30786 0.02064 0.99441 1.00000
  C2 C 0.72229 0.60719 0.74808 1.00000
  Cl1 Cl 0.90944 0.41970 0.18862 1.00000
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