Navigation

HEAS Data Platform · Materials Science Database

AlGaH6

Alexandria ALEX

Alex-ID: agm079288237 · Space group: R3m (#160)

Basic Information

Formula
AlGaH6
Alex-ID
agm079288237
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
93.11
ų
Cell a
4.9342
Å
Cell b
4.9355
Å
Cell c
4.9380
Å
α angle
64.33
°
β angle
64.32
°
γ angle
64.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaH6
Al
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-25.7590
eV
Raw total energy
-25.7590
eV

Electronic Structure

Indirect band gap
1.6220
eV
Direct band gap
1.6220
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1931_spg160

Decomposition

AlH9 Ga AlH3

Computed at

2025-05-27 00:34:06

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: agm079288237).

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 agm079288237
data_agm079288237
_cell_length_a     4.93418
_cell_length_b     4.93550
_cell_length_c     4.93805
_cell_angle_alpha  64.33434
_cell_angle_beta   64.31853
_cell_angle_gamma  64.32029
_cell_volume       93.10936
_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 0.27561 0.27597 0.15139 1.00000
  Ga1 Ga 0.01604 0.01595 0.89083 1.00000
  H1 H 0.05868 0.58577 0.93468 1.00000
  H2 H 0.70309 0.70208 0.57594 1.00000
  H3 H 0.41430 0.41494 0.29052 1.00000
  H4 H 0.05916 0.05858 0.46098 1.00000
  H5 H 0.58568 0.05962 0.93413 1.00000
  H6 H 0.63743 0.63708 0.51153 1.00000
Get direct link