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Li6SiO8

Alexandria ALEX

Alex-ID: agm072818670 · Space group: P1 (#1)

Basic Information

Formula
Li6SiO8
Alex-ID
agm072818670
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.10
ų
Cell a
5.0959
Å
Cell b
5.1851
Å
Cell c
6.2854
Å
α angle
85.08
°
β angle
86.79
°
γ angle
78.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6SiO8
Li
6.00 · 40.0%
Si
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-2.0831
eV/atom
Corrected total energy
-87.8181
eV
Raw total energy
-82.1998
eV

Electronic Structure

Indirect band gap
0.0720
eV
Direct band gap
0.0940
eV
DOS at Fermi level
5.1071
Total magnetisation
2.0298
μB

Additional Information

Prototype ID

AB6C8_642_spg1

Decomposition

Li8SiO6 Li4SiO4 LiO8

Computed at

2024-10-06 16:33:01.612971

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: agm072818670).

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 agm072818670
data_agm072818670
_cell_length_a     5.09594
_cell_length_b     5.18514
_cell_length_c     6.28540
_cell_angle_alpha  85.07550
_cell_angle_beta   86.79339
_cell_angle_gamma  78.65320
_cell_volume       162.10324
_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 0.81966 0.58039 0.33210 1.00000
  Li2 Li 0.88753 0.01926 0.59908 1.00000
  Li3 Li 0.43156 0.25667 0.90378 1.00000
  Li4 Li 0.92184 0.59180 0.85980 1.00000
  Li5 Li 0.38110 0.07627 0.35353 1.00000
  Li6 Li 0.48186 0.77083 0.02087 1.00000
  Si1 Si 0.87381 0.09798 0.09913 1.00000
  O1 O 0.76210 0.95648 0.32375 1.00000
  O2 O 0.28773 0.78351 0.60269 1.00000
  O3 O 0.16711 0.41146 0.44187 1.00000
  O4 O 0.72400 0.41525 0.08195 1.00000
  O5 O 0.76131 0.96639 0.89597 1.00000
  O6 O 0.98644 0.36733 0.60609 1.00000
  O7 O 0.31297 0.64021 0.78920 1.00000
  O8 O 0.20099 0.06618 0.09019 1.00000
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