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LiAl(SiO3)2

Alexandria ALEX

Alex-ID: agm005228200 · Space group: C222 (#21)

Basic Information

Formula
LiAl(SiO3)2
Alex-ID
agm005228200
Elements
4
Sites
10
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
133.86
ų
Cell a
5.2876
Å
Cell b
5.2876
Å
Cell c
5.5216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl(SiO3)2
Li
1.00 · 10.0%
Al
1.00 · 10.0%
Si
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-3.2296
eV/atom
Corrected total energy
-78.5508
eV
Raw total energy
-74.3371
eV

Electronic Structure

Indirect band gap
4.9718
eV
Direct band gap
5.2956
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_75_spg21

Decomposition

LiAl(SiO3)2

Computed at

2023-04-21 06:18:59.219715

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: agm005228200).

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 agm005228200
data_agm005228200
_cell_length_a     5.28759
_cell_length_b     5.28759
_cell_length_c     5.52157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.87427
_cell_volume       133.86197
_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 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.83220 1.00000
  Si2 Si 0.50000 0.00000 0.16780 1.00000
  O1 O 0.22767 0.77233 0.00000 1.00000
  O2 O 0.61488 0.82430 0.33603 1.00000
  O3 O 0.17570 0.38512 0.66397 1.00000
  O4 O 0.77233 0.22767 0.00000 1.00000
  O5 O 0.38512 0.17570 0.33603 1.00000
  O6 O 0.82430 0.61488 0.66397 1.00000
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