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AlHI3

Alexandria ALEX

Alex-ID: agm005754736 · Space group: P2_1/c (#14)

Basic Information

Formula
AlHI3
Alex-ID
agm005754736
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
847.61
ų
Cell a
7.9990
Å
Cell b
12.9230
Å
Cell c
8.2035
Å
α angle
88.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHI3
Al
4.00 · 20.0%
H
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4305
eV/atom
Formation energy
-0.0941
eV/atom
Corrected total energy
-48.4241
eV
Raw total energy
-48.4241
eV

Electronic Structure

Indirect band gap
2.3645
eV
Direct band gap
2.4176
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABC3_8036_spg14

Decomposition

AlH9 H9I AlI3

Computed at

2023-07-07 16:48:48.040855

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: agm005754736).

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 agm005754736
data_agm005754736
_cell_length_a     7.99902
_cell_length_b     12.92299
_cell_length_c     8.20354
_cell_angle_alpha  88.23452
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       847.60786
_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 0.32274 0.56521 0.41190 1.00000
  Al2 Al 0.67726 0.43479 0.58810 1.00000
  Al3 Al 0.82274 0.93479 0.08810 1.00000
  Al4 Al 0.17726 0.06521 0.91190 1.00000
  H1 H 0.94832 0.89638 0.70871 1.00000
  H2 H 0.05168 0.10362 0.29129 1.00000
  H3 H 0.44832 0.60362 0.79129 1.00000
  H4 H 0.55168 0.39638 0.20871 1.00000
  I1 I 0.15215 0.68875 0.57240 1.00000
  I2 I 0.84785 0.31125 0.42760 1.00000
  I3 I 0.65215 0.81125 0.92760 1.00000
  I4 I 0.34785 0.18875 0.07240 1.00000
  I5 I 0.64675 0.61630 0.42512 1.00000
  I6 I 0.35325 0.38370 0.57488 1.00000
  I7 I 0.14675 0.88370 0.07488 1.00000
  I8 I 0.85325 0.11630 0.92512 1.00000
  I9 I 0.23408 0.54075 0.12380 1.00000
  I10 I 0.76592 0.45925 0.87620 1.00000
  I11 I 0.73408 0.95925 0.37620 1.00000
  I12 I 0.26592 0.04075 0.62380 1.00000
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