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Al5(GaH)2

Alexandria ALEX

Alex-ID: agm007168962 · Space group: P-1 (#2)

Basic Information

Formula
Al5(GaH)2
Alex-ID
agm007168962
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.12
ų
Cell a
4.9130
Å
Cell b
5.2844
Å
Cell c
5.9477
Å
α angle
80.82
°
β angle
72.37
°
γ angle
66.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(GaH)2
Al
5.00 · 55.6%
Ga
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-30.1857
eV
Raw total energy
-30.1857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_635_spg2

Decomposition

AlGa4 Al19Ga AlH3

Computed at

2025-05-26 18:57:35

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: agm007168962).

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 agm007168962
data_agm007168962
_cell_length_a     4.91303
_cell_length_b     5.28443
_cell_length_c     5.94766
_cell_angle_alpha  80.82330
_cell_angle_beta   72.37103
_cell_angle_gamma  66.79468
_cell_volume       135.11686
_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 0.65277 0.84781 0.78305 1.00000
  Al2 Al 0.34723 0.15219 0.21695 1.00000
  Al3 Al 0.24566 0.41195 0.77714 1.00000
  Al4 Al 0.75434 0.58805 0.22286 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.87504 0.25530 0.60436 1.00000
  Ga2 Ga 0.12496 0.74470 0.39564 1.00000
  H1 H 0.34886 0.71138 0.84203 1.00000
  H2 H 0.65114 0.28862 0.15797 1.00000
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