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ScAlH6

Alexandria ALEX

Alex-ID: agm081123545 · Space group: P1 (#1)

Basic Information

Formula
ScAlH6
Alex-ID
agm081123545
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
62.78
ų
Cell a
4.2048
Å
Cell b
4.2750
Å
Cell c
4.0938
Å
α angle
97.35
°
β angle
93.89
°
γ angle
119.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAlH6
Sc
1.00 · 12.5%
Al
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-30.5817
eV
Raw total energy
-30.5817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4620
eV
DOS at Fermi level
0.5605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_91_spg121

Decomposition

ScH3 AlH3

Computed at

2025-06-26 13:52:47

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: agm081123545).

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 agm081123545
data_agm081123545
_cell_length_a     4.20476
_cell_length_b     4.27496
_cell_length_c     4.09379
_cell_angle_alpha  97.35091
_cell_angle_beta   93.89045
_cell_angle_gamma  119.51415
_cell_volume       62.77671
_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
  Sc1 Sc 0.08925 0.04259 0.10193 1.00000
  Al1 Al 0.51658 0.85479 0.53038 1.00000
  H1 H 0.11461 0.59603 0.25924 1.00000
  H2 H 0.96263 0.56726 0.79193 1.00000
  H3 H 0.78520 0.60757 0.74682 1.00000
  H4 H 0.64524 0.11334 0.22178 1.00000
  H5 H 0.63459 0.60360 0.22074 1.00000
  H6 H 0.25190 0.11481 0.62719 1.00000
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