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Al(HI2)3

Alexandria ALEX

Alex-ID: agm006037620 · Space group: P1 (#1)

Basic Information

Formula
Al(HI2)3
Alex-ID
agm006037620
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
842.04
ų
Cell a
8.2162
Å
Cell b
14.6650
Å
Cell c
7.6315
Å
α angle
109.27
°
β angle
94.41
°
γ angle
75.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(HI2)3
Al
2.00 · 10.0%
H
6.00 · 30.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.2798
eV/atom
Corrected total energy
-51.1266
eV
Raw total energy
-51.1266
eV

Electronic Structure

Indirect band gap
3.4137
eV
Direct band gap
3.4427
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_984_spg1

Decomposition

H6I I AlI3

Computed at

2023-07-11 15:16:50.478176

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: agm006037620).

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 agm006037620
data_agm006037620
_cell_length_a     8.21616
_cell_length_b     14.66500
_cell_length_c     7.63147
_cell_angle_alpha  109.27039
_cell_angle_beta   94.41300
_cell_angle_gamma  75.95298
_cell_volume       842.03584
_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 0.87171 0.23079 0.50772 1.00000
  Al2 Al 0.58542 0.74590 0.46986 1.00000
  H1 H 0.59355 0.00844 0.81590 1.00000
  H2 H 0.11026 0.75533 0.87779 1.00000
  H3 H 0.28999 0.48444 0.39138 1.00000
  H4 H 0.83518 0.68307 0.81162 1.00000
  H5 H 0.09353 0.97477 0.15109 1.00000
  H6 H 0.71575 0.16800 0.09039 1.00000
  I1 I 0.10113 0.63445 0.82213 1.00000
  I2 I 0.61290 0.72742 0.81604 1.00000
  I3 I 0.98340 0.37624 0.71024 1.00000
  I4 I 0.67451 0.90604 0.50121 1.00000
  I5 I 0.11660 0.92221 0.91937 1.00000
  I6 I 0.57646 0.23254 0.58058 1.00000
  I7 I 0.27657 0.75677 0.40361 1.00000
  I8 I 0.53707 0.07583 0.03867 1.00000
  I9 I 0.07982 0.06638 0.48381 1.00000
  I10 I 0.77942 0.59458 0.26480 1.00000
  I11 I 0.28196 0.40816 0.18150 1.00000
  I12 I 0.85551 0.24864 0.16230 1.00000
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