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LiAlSiO4

Alexandria ALEX

Alex-ID: agm005240651 · Space group: P6_222 (#180)

Alexandria Database API

Basic Information

Formula
LiAlSiO4
Alex-ID
agm005240651
Elements
4
Sites
21
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
275.72
ų
Cell a
5.3555
Å
Cell b
5.3555
Å
Cell c
11.1004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlSiO4
Li
3.00 · 14.3%
Al
3.00 · 14.3%
Si
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-3.1926
eV/atom
Corrected total energy
-159.7895
eV
Raw total energy
-151.3620
eV

Electronic Structure

Indirect band gap
4.6996
eV
Direct band gap
4.7793
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_41_spg180

Decomposition

LiAlSiO4

Computed at

2022-12-12 19:41:25.081175

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: agm005240651).

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 agm005240651
data_agm005240651
_cell_length_a     5.35554
_cell_length_b     5.35554
_cell_length_c     11.10037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       275.72452
_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 0.83333 1.00000
  Li2 Li 0.00000 0.00000 0.16667 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.83333 1.00000
  Al2 Al 0.00000 0.50000 0.16667 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.66667 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.50000 0.33333 1.00000
  O1 O 0.78579 0.18576 0.08434 1.00000
  O2 O 0.60003 0.78579 0.41767 1.00000
  O3 O 0.18576 0.78579 0.58233 1.00000
  O4 O 0.39997 0.21421 0.41767 1.00000
  O5 O 0.78579 0.60003 0.24900 1.00000
  O6 O 0.81424 0.60003 0.75100 1.00000
  O7 O 0.18576 0.39997 0.75100 1.00000
  O8 O 0.39997 0.18576 0.91566 1.00000
  O9 O 0.21421 0.39997 0.24900 1.00000
  O10 O 0.21421 0.81424 0.08434 1.00000
  O11 O 0.81424 0.21421 0.58233 1.00000
  O12 O 0.60003 0.81424 0.91566 1.00000
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