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LiSc(AlH3)2

Alexandria ALEX

Alex-ID: agm007454330 · Space group: C2/c (#15)

Basic Information

Formula
LiSc(AlH3)2
Alex-ID
agm007454330
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
183.85
ų
Cell a
5.9780
Å
Cell b
5.9780
Å
Cell c
5.2544
Å
α angle
82.99
°
β angle
82.99
°
γ angle
95.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc(AlH3)2
Li
2.00 · 10.0%
Sc
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.2184
eV/atom
Corrected total energy
-74.7180
eV
Raw total energy
-74.7180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1644
eV
DOS at Fermi level
0.6768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Li3AlH6 ScH3 Al AlH3

Computed at

2024-02-09 12:56:08

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: agm007454330).

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 agm007454330
data_agm007454330
_cell_length_a     5.97804
_cell_length_b     5.97804
_cell_length_c     5.25443
_cell_angle_alpha  82.99157
_cell_angle_beta   82.99157
_cell_angle_gamma  95.40317
_cell_volume       183.84516
_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
  Li1 Li 0.59144 0.40856 0.25000 1.00000
  Li2 Li 0.40856 0.59144 0.75000 1.00000
  Sc1 Sc 0.17917 0.82083 0.25000 1.00000
  Sc2 Sc 0.82083 0.17917 0.75000 1.00000
  Al1 Al 0.93322 0.71816 0.83255 1.00000
  Al2 Al 0.28184 0.06678 0.66745 1.00000
  Al3 Al 0.06678 0.28184 0.16745 1.00000
  Al4 Al 0.71816 0.93322 0.33255 1.00000
  H1 H 0.62841 0.11579 0.09685 1.00000
  H2 H 0.88421 0.37159 0.40315 1.00000
  H3 H 0.37159 0.88421 0.90315 1.00000
  H4 H 0.11579 0.62841 0.59685 1.00000
  H5 H 0.85846 0.70216 0.25153 1.00000
  H6 H 0.29784 0.14154 0.24847 1.00000
  H7 H 0.14154 0.29784 0.74847 1.00000
  H8 H 0.70216 0.85846 0.75153 1.00000
  H9 H 0.48584 0.72183 0.36529 1.00000
  H10 H 0.27817 0.51416 0.13471 1.00000
  H11 H 0.51416 0.27817 0.63471 1.00000
  H12 H 0.72183 0.48584 0.86529 1.00000
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