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AlH3

Alexandria ALEX

Alex-ID: agm083285877 · Space group: P1 (#1)

Basic Information

Formula
AlH3
Alex-ID
agm083285877
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.42
ų
Cell a
5.9291
Å
Cell b
5.0260
Å
Cell c
6.1789
Å
α angle
71.40
°
β angle
62.48
°
γ angle
63.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH3
Al
4.00 · 25.0%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-53.8585
eV
Raw total energy
-53.8585
eV

Electronic Structure

Indirect band gap
2.4503
eV
Direct band gap
2.6285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6271_spg1

Decomposition

AlH3

Computed at

2025-05-27 15:43:00

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: agm083285877).

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 agm083285877
data_agm083285877
_cell_length_a     5.92911
_cell_length_b     5.02602
_cell_length_c     6.17894
_cell_angle_alpha  71.39834
_cell_angle_beta   62.48004
_cell_angle_gamma  63.28161
_cell_volume       144.41575
_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 0.95823 0.05265 0.61031 1.00000
  Al2 Al 0.95939 0.56822 0.09924 1.00000
  Al3 Al 0.52541 0.95965 0.51975 1.00000
  Al4 Al 0.57602 0.50445 0.87335 1.00000
  H1 H 0.84614 0.84241 0.55105 1.00000
  H2 H 0.26677 0.51177 0.10415 1.00000
  H3 H 0.29878 0.92278 0.43692 1.00000
  H4 H 0.97135 0.33711 0.68346 1.00000
  H5 H 0.46390 0.31250 0.45352 1.00000
  H6 H 0.69860 0.53034 0.05895 1.00000
  H7 H 0.07482 0.70748 0.80265 1.00000
  H8 H 0.59738 0.56615 0.57953 1.00000
  H9 H 0.96138 0.25465 0.29774 1.00000
  H10 H 0.38771 0.90970 0.84122 1.00000
  H11 H 0.63880 0.13676 0.87244 1.00000
  H12 H 0.77533 0.88337 0.21572 1.00000
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