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H7CI2

Alexandria ALEX

Alex-ID: agm006201356 · Space group: P1 (#1)

Basic Information

Formula
H7CI2
Alex-ID
agm006201356
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.83
ų
Cell a
4.7895
Å
Cell b
6.1786
Å
Cell c
8.2720
Å
α angle
107.29
°
β angle
76.94
°
γ angle
85.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7CI2
I
2.00 · 20.0%
H
7.00 · 70.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.1539
eV/atom
Corrected total energy
-36.5416
eV
Raw total energy
-36.5416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1135_spg1

Decomposition

H4C I H6I

Computed at

2024-02-01 07:12:43

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: agm006201356).

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 agm006201356
data_agm006201356
_cell_length_a     4.78952
_cell_length_b     6.17859
_cell_length_c     8.27202
_cell_angle_alpha  107.29057
_cell_angle_beta   76.94273
_cell_angle_gamma  85.43666
_cell_volume       224.83405
_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 0.65414 0.55749 0.61065 1.00000
  I2 I 0.38562 0.88716 0.24998 1.00000
  H1 H 0.97837 0.89054 0.24351 1.00000
  H2 H 0.89819 0.30642 0.06889 1.00000
  H3 H 0.15257 0.08393 0.89474 1.00000
  H4 H 0.08145 0.36177 0.87459 1.00000
  H5 H 0.49031 0.66633 0.49200 1.00000
  H6 H 0.79767 0.89305 0.24111 1.00000
  H7 H 0.80902 0.17803 0.86653 1.00000
  C1 C 0.98505 0.23268 0.92617 1.00000
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