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ScAlH4

Alexandria ALEX

Alex-ID: agm006702124 · Space group: R-3m (#166)

Basic Information

Formula
ScAlH4
Alex-ID
agm006702124
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.05
ų
Cell a
5.7302
Å
Cell b
5.7302
Å
Cell c
5.7302
Å
α angle
65.90
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScAlH4
Sc
3.00 · 16.7%
Al
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3586
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-70.6186
eV
Raw total energy
-70.6185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1956
eV
DOS at Fermi level
4.8043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4196_spg166

Decomposition

ScH3 AlH3 Al

Computed at

2024-10-22 07:36:23.759106

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: agm006702124).

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 agm006702124
data_agm006702124
_cell_length_a     5.73020
_cell_length_b     5.73020
_cell_length_c     5.73020
_cell_angle_alpha  65.90079
_cell_angle_beta   65.90079
_cell_angle_gamma  65.90079
_cell_volume       150.04838
_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 0.38852 0.38852 0.38852 1.00000
  Sc2 Sc 0.61148 0.61148 0.61148 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.18866 0.66133 0.66133 1.00000
  H2 H 0.59276 0.14533 0.14533 1.00000
  H3 H 0.14533 0.14533 0.59276 1.00000
  H4 H 0.66133 0.66133 0.18866 1.00000
  H5 H 0.14533 0.59276 0.14533 1.00000
  H6 H 0.66133 0.18866 0.66133 1.00000
  H7 H 0.81134 0.33867 0.33867 1.00000
  H8 H 0.40724 0.85467 0.85467 1.00000
  H9 H 0.85467 0.85467 0.40724 1.00000
  H10 H 0.33867 0.33867 0.81134 1.00000
  H11 H 0.85467 0.40724 0.85467 1.00000
  H12 H 0.33867 0.81134 0.33867 1.00000
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