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SrLi2AlH8

Alexandria ALEX

Alex-ID: agm004912975 · Space group: P-1 (#2)

Basic Information

Formula
SrLi2AlH8
Alex-ID
agm004912975
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.03
ų
Cell a
4.8921
Å
Cell b
4.4103
Å
Cell c
6.3583
Å
α angle
65.26
°
β angle
84.79
°
γ angle
76.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2AlH8
Sr
1.00 · 8.3%
Li
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.2849
eV/atom
Corrected total energy
-38.5998
eV
Raw total energy
-38.5998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9650
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D8_747_spg2

Decomposition

LiH9 SrAlH5 LiH

Computed at

2023-03-28 18:09:14.979129

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: agm004912975).

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 agm004912975
data_agm004912975
_cell_length_a     4.89211
_cell_length_b     4.41029
_cell_length_c     6.35827
_cell_angle_alpha  65.26437
_cell_angle_beta   84.79258
_cell_angle_gamma  76.27717
_cell_volume       121.03427
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.43924 0.33698 0.86835 1.00000
  Li2 Li 0.56076 0.66302 0.13165 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92168 0.67038 0.26233 1.00000
  H2 H 0.72453 0.96759 0.85952 1.00000
  H3 H 0.76281 0.27542 0.09735 1.00000
  H4 H 0.07832 0.32962 0.73767 1.00000
  H5 H 0.27547 0.03241 0.14048 1.00000
  H6 H 0.23719 0.72458 0.90265 1.00000
  H7 H 0.52943 0.57966 0.50690 1.00000
  H8 H 0.47057 0.42034 0.49310 1.00000
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