Navigation

HEAS Data Platform · Materials Science Database

SmAl2GaH8

Alexandria ALEX

Alex-ID: agm007192542 · Space group: R-3 (#148)

Basic Information

Formula
SmAl2GaH8
Alex-ID
agm007192542
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
122.97
ų
Cell a
8.5803
Å
Cell b
8.5803
Å
Cell c
8.5803
Å
α angle
28.00
°
β angle
28.00
°
γ angle
28.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl2GaH8
Sm
1.00 · 8.3%
Al
2.00 · 16.7%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.0598
eV/atom
Corrected total energy
-41.8797
eV
Raw total energy
-41.8797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

Al19Ga SmGa6 AlH3 SmH3

Computed at

2024-01-28 09:04:19.180127

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: agm007192542).

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 agm007192542
data_agm007192542
_cell_length_a     8.58031
_cell_length_b     8.58031
_cell_length_c     8.58031
_cell_angle_alpha  28.00022
_cell_angle_beta   28.00022
_cell_angle_gamma  28.00022
_cell_volume       122.97410
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.74026 0.74026 0.74026 1.00000
  Al2 Al 0.25974 0.25974 0.25974 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82155 0.82155 0.82155 1.00000
  H2 H 0.37496 0.15469 0.73006 1.00000
  H3 H 0.17845 0.17845 0.17845 1.00000
  H4 H 0.15469 0.73006 0.37496 1.00000
  H5 H 0.84531 0.26994 0.62504 1.00000
  H6 H 0.73006 0.37496 0.15469 1.00000
  H7 H 0.26994 0.62504 0.84531 1.00000
  H8 H 0.62504 0.84531 0.26994 1.00000
Get direct link