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AlH3

Alexandria ALEX

Alex-ID: agm079411028 · Space group: P1 (#1)

Basic Information

Formula
AlH3
Alex-ID
agm079411028
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.90
ų
Cell a
5.3736
Å
Cell b
5.3626
Å
Cell c
5.9160
Å
α angle
88.41
°
β angle
90.86
°
γ angle
76.84
°

Composition

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

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.0210
eV/atom
Corrected total energy
-54.1956
eV
Raw total energy
-54.1956
eV

Electronic Structure

Indirect band gap
2.9670
eV
Direct band gap
3.4638
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6230_spg1

Decomposition

AlH3

Computed at

2025-05-26 20:33:32

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: agm079411028).

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 agm079411028
data_agm079411028
_cell_length_a     5.37361
_cell_length_b     5.36257
_cell_length_c     5.91603
_cell_angle_alpha  88.41033
_cell_angle_beta   90.85767
_cell_angle_gamma  76.84246
_cell_volume       165.89952
_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 0.46253 0.17125 0.33994 1.00000
  Al2 Al 0.61831 0.21378 0.82481 1.00000
  Al3 Al 0.23328 0.99153 0.75647 1.00000
  Al4 Al 0.56222 0.66700 0.14002 1.00000
  H1 H 0.64623 0.27064 0.53122 1.00000
  H2 H 0.65727 0.10713 0.11120 1.00000
  H3 H 0.53189 0.84751 0.38453 1.00000
  H4 H 0.58354 0.91202 0.75572 1.00000
  H5 H 0.36208 0.48240 0.23600 1.00000
  H6 H 0.29791 0.89242 0.04706 1.00000
  H7 H 0.29224 0.27429 0.85456 1.00000
  H8 H 0.57985 0.52501 0.87523 1.00000
  H9 H 0.86338 0.57258 0.18465 1.00000
  H10 H 0.93544 0.15454 0.82932 1.00000
  H11 H 0.19282 0.18063 0.47882 1.00000
  H12 H 0.18102 0.73727 0.65043 1.00000
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