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Al(H3I)2

Alexandria ALEX

Alex-ID: agm097853404 · Space group: P1 (#1)

Basic Information

Formula
Al(H3I)2
Alex-ID
agm097853404
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.14
ų
Cell a
5.3002
Å
Cell b
3.9439
Å
Cell c
10.3438
Å
α angle
77.12
°
β angle
69.42
°
γ angle
83.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(H3I)2
Al
1.00 · 11.1%
H
6.00 · 66.7%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3769
eV/atom
Formation energy
0.1509
eV/atom
Corrected total energy
-24.9257
eV
Raw total energy
-24.9257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1626
eV
DOS at Fermi level
1.2884
Total magnetisation
0.1608
μB

Additional Information

Prototype ID

AB2C6_1508_spg12

Decomposition

AlH9 H9I AlI3

Computed at

2025-04-30 09:47:20

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: agm097853404).

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 agm097853404
data_agm097853404
_cell_length_a     5.30024
_cell_length_b     3.94391
_cell_length_c     10.34376
_cell_angle_alpha  77.11736
_cell_angle_beta   69.41947
_cell_angle_gamma  83.22171
_cell_volume       197.14150
_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
  Al1 Al 0.36825 0.32672 0.68414 1.00000
  H1 H 0.48927 0.41503 0.83711 1.00000
  H2 H 0.60956 0.55404 0.56728 1.00000
  H3 H 0.46849 0.62044 0.81157 1.00000
  H4 H 0.45345 0.14734 0.31913 1.00000
  H5 H 0.07529 0.50405 0.74933 1.00000
  H6 H 0.98449 0.68193 0.23485 1.00000
  I1 I 0.88828 0.97394 0.11735 1.00000
  I2 I 0.16292 0.27650 0.42924 1.00000
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