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Al9H

Alexandria ALEX

Alex-ID: agm007222298 · Space group: R-3m (#166)

Basic Information

Formula
Al9H
Alex-ID
agm007222298
Elements
2
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.36
ų
Cell a
7.6591
Å
Cell b
7.6591
Å
Cell c
7.6591
Å
α angle
42.86
°
β angle
42.86
°
γ angle
42.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al9H
Al
9.00 · 90.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2786
eV/atom
Formation energy
0.2627
eV/atom
Corrected total energy
-34.3225
eV
Raw total energy
-34.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_21_spg225

Decomposition

AlH3 Al

Computed at

2024-10-14 17:52:16.360328

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: agm007222298).

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 agm007222298
data_agm007222298
_cell_length_a     7.65906
_cell_length_b     7.65906
_cell_length_c     7.65906
_cell_angle_alpha  42.85900
_cell_angle_beta   42.85900
_cell_angle_gamma  42.85900
_cell_volume       188.36101
_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 0.73569 0.22768 0.22768 1.00000
  Al2 Al 0.22768 0.22768 0.73569 1.00000
  Al3 Al 0.22768 0.73569 0.22768 1.00000
  Al4 Al 0.77232 0.26431 0.77232 1.00000
  Al5 Al 0.77232 0.77232 0.26431 1.00000
  Al6 Al 0.26431 0.77232 0.77232 1.00000
  Al7 Al 0.71408 0.71408 0.71408 1.00000
  Al8 Al 0.28592 0.28592 0.28592 1.00000
  Al9 Al 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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