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Li2Al2SiO6

Alexandria ALEX

Alex-ID: agm005222478 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Li2Al2SiO6
Alex-ID
agm005222478
Elements
4
Sites
11
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
141.33
ų
Cell a
5.3163
Å
Cell b
5.3163
Å
Cell c
5.7644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al2SiO6
Li
2.00 · 18.2%
Al
2.00 · 18.2%
Si
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-3.1430
eV/atom
Corrected total energy
-81.0644
eV
Raw total energy
-76.8507
eV

Electronic Structure

Indirect band gap
4.6197
eV
Direct band gap
4.6598
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_66_spg21

Decomposition

LiAlSiO4 LiAlO2

Computed at

2023-04-21 10:06:34.694233

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: agm005222478).

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 agm005222478
data_agm005222478
_cell_length_a     5.31632
_cell_length_b     5.31632
_cell_length_c     5.76441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.83533
_cell_volume       141.32712
_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 0.78184 1.00000
  Li2 Li 0.00000 0.00000 0.21816 1.00000
  Al1 Al 0.00000 0.50000 0.83807 1.00000
  Al2 Al 0.50000 0.00000 0.16193 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  O1 O 0.40850 0.21521 0.33748 1.00000
  O2 O 0.78479 0.59150 0.66252 1.00000
  O3 O 0.82319 0.17681 0.00000 1.00000
  O4 O 0.59150 0.78479 0.33748 1.00000
  O5 O 0.21521 0.40850 0.66252 1.00000
  O6 O 0.17681 0.82319 0.00000 1.00000
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