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In2H6I

Alexandria ALEX

Alex-ID: agm005753972 · Space group: C2/m (#12)

Basic Information

Formula
In2H6I
Alex-ID
agm005753972
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.34
ų
Cell a
10.1998
Å
Cell b
20.2853
Å
Cell c
5.5066
Å
α angle
162.40
°
β angle
90.30
°
γ angle
104.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H6I
In
2.00 · 22.2%
H
6.00 · 66.7%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-26.4078
eV
Raw total energy
-26.4078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2656_spg12

Decomposition

InH6I In

Computed at

2023-07-12 23:20:56.033066

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: agm005753972).

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 agm005753972
data_agm005753972
_cell_length_a     10.19982
_cell_length_b     20.28534
_cell_length_c     5.50661
_cell_angle_alpha  162.39516
_cell_angle_beta   90.30062
_cell_angle_gamma  104.27257
_cell_volume       191.34171
_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
  In1 In 0.59604 0.19210 0.92361 1.00000
  In2 In 0.40396 0.80790 0.07639 1.00000
  H1 H 0.56238 0.57384 0.74012 1.00000
  H2 H 0.43762 0.42617 0.25988 1.00000
  H3 H 0.98835 0.42593 0.25936 1.00000
  H4 H 0.37811 0.00081 0.50187 1.00000
  H5 H 0.62189 0.99919 0.49813 1.00000
  H6 H 0.01165 0.57407 0.74064 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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