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H9I

Alexandria ALEX

Alex-ID: agm006199014 · Space group: P1 (#1)

Basic Information

Formula
H9I
Alex-ID
agm006199014
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.83
ų
Cell a
9.0509
Å
Cell b
6.9590
Å
Cell c
4.7168
Å
α angle
99.28
°
β angle
72.11
°
γ angle
153.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9I
H
9.00 · 90.0%
I
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0991
eV/atom
Corrected total energy
-31.6991
eV
Raw total energy
-31.6991
eV

Electronic Structure

Indirect band gap
4.4254
eV
Direct band gap
4.7589
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_36_spg1

Decomposition

H9I

Computed at

2024-02-02 01:28:28

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: agm006199014).

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 agm006199014
data_agm006199014
_cell_length_a     9.05088
_cell_length_b     6.95905
_cell_length_c     4.71683
_cell_angle_alpha  99.27936
_cell_angle_beta   72.11310
_cell_angle_gamma  153.02304
_cell_volume       123.82723
_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 0.71811 0.53311 0.17327 1.00000
  H2 H 0.97846 0.92163 0.65233 1.00000
  H3 H 0.36759 0.42573 0.97501 1.00000
  H4 H 0.61082 0.36144 0.30691 1.00000
  H5 H 0.69268 0.88436 0.47026 1.00000
  H6 H 0.40292 0.43003 0.10282 1.00000
  H7 H 0.04949 0.90143 0.63372 1.00000
  H8 H 0.39828 0.99169 0.98461 1.00000
  H9 H 0.84182 0.98242 0.38264 1.00000
  I1 I 0.17222 0.62554 0.78659 1.00000
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