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LiAl2H8Se

Alexandria ALEX

Alex-ID: agm007208883 · Space group: R-3 (#148)

Basic Information

Formula
LiAl2H8Se
Alex-ID
agm007208883
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
122.38
ų
Cell a
5.8182
Å
Cell b
5.8182
Å
Cell c
5.8182
Å
α angle
54.79
°
β angle
54.79
°
γ angle
54.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2H8Se
Li
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.4887
eV/atom
Formation energy
0.1887
eV/atom
Corrected total energy
-36.5490
eV
Raw total energy
-36.5490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1090_spg12

Decomposition

AlH9 LiAlSe2 AlH3 Li2Se

Computed at

2024-01-28 13:54:01.408519

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: agm007208883).

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 agm007208883
data_agm007208883
_cell_length_a     5.81823
_cell_length_b     5.81823
_cell_length_c     5.81823
_cell_angle_alpha  54.79186
_cell_angle_beta   54.79186
_cell_angle_gamma  54.79186
_cell_volume       122.37908
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.68658 0.68658 0.68658 1.00000
  Al2 Al 0.31342 0.31342 0.31342 1.00000
  H1 H 0.79497 0.79497 0.79497 1.00000
  H2 H 0.34498 0.12034 0.66249 1.00000
  H3 H 0.20503 0.20503 0.20503 1.00000
  H4 H 0.12034 0.66249 0.34498 1.00000
  H5 H 0.87966 0.33751 0.65502 1.00000
  H6 H 0.66249 0.34498 0.12034 1.00000
  H7 H 0.33751 0.65502 0.87966 1.00000
  H8 H 0.65502 0.87966 0.33751 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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