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H7C2I

Alexandria ALEX

Alex-ID: agm006201358 · Space group: R3m (#160)

Basic Information

Formula
H7C2I
Alex-ID
agm006201358
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
166.05
ų
Cell a
7.5530
Å
Cell b
7.5443
Å
Cell c
5.5061
Å
α angle
133.09
°
β angle
46.54
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7C2I
I
1.00 · 10.0%
H
7.00 · 70.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.2788
eV/atom
Corrected total energy
-45.4636
eV
Raw total energy
-45.4636
eV

Electronic Structure

Indirect band gap
3.9939
eV
Direct band gap
4.2092
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_524_spg12

Decomposition

H4C I C

Computed at

2023-10-26 09:25:16

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: agm006201358).

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 agm006201358
data_agm006201358
_cell_length_a     7.55300
_cell_length_b     7.54430
_cell_length_c     5.50607
_cell_angle_alpha  133.08995
_cell_angle_beta   46.53892
_cell_angle_gamma  119.97580
_cell_volume       166.04613
_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
  I1 I 0.92162 0.40681 0.15076 1.00000
  H1 H 0.19906 0.89301 0.08288 1.00000
  H2 H 0.75632 0.81107 0.88495 1.00000
  H3 H 0.51562 0.57232 0.88811 1.00000
  H4 H 0.19998 0.13010 0.08033 1.00000
  H5 H 0.42407 0.90707 0.64865 1.00000
  H6 H 0.43742 0.13006 0.08072 1.00000
  H7 H 0.75576 0.57163 0.88648 1.00000
  C1 C 0.31466 0.01554 0.97457 1.00000
  C2 C 0.70789 0.61979 0.79072 1.00000
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