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LiSi2B

Alexandria ALEX

Alex-ID: agm002092011 · Space group: Cm (#8)

Basic Information

Formula
LiSi2B
Alex-ID
agm002092011
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
210.94
ų
Cell a
5.9521
Å
Cell b
3.5823
Å
Cell c
10.1315
Å
α angle
90.00
°
β angle
102.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSi2B
Li
4.00 · 25.0%
Si
8.00 · 50.0%
B
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-77.9632
eV
Raw total energy
-77.9632
eV

Electronic Structure

Indirect band gap
0.0043
eV
Direct band gap
0.0043
eV
DOS at Fermi level
0.6272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4781_spg8

Decomposition

LiSi LiSiB6 Si

Computed at

2021-11-10 21:18:05.742673

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: agm002092011).

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 agm002092011
data_agm002092011
_cell_length_a     5.95211
_cell_length_b     3.58231
_cell_length_c     10.13148
_cell_angle_alpha  90.00000
_cell_angle_beta   102.45911
_cell_angle_gamma  90.00000
_cell_volume       210.93896
_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 0.09760 0.00000 0.77382 1.00000
  Li2 Li 0.09760 0.50000 0.27382 1.00000
  Li3 Li 0.98194 0.00000 0.47826 1.00000
  Li4 Li 0.98194 0.50000 0.97826 1.00000
  Si1 Si 0.85004 0.00000 0.12711 1.00000
  Si2 Si 0.85004 0.50000 0.62711 1.00000
  Si3 Si 0.37994 0.00000 0.60785 1.00000
  Si4 Si 0.37994 0.50000 0.10785 1.00000
  Si5 Si 0.65928 0.00000 0.87790 1.00000
  Si6 Si 0.65928 0.50000 0.37790 1.00000
  Si7 Si 0.40664 0.00000 0.37031 1.00000
  Si8 Si 0.40664 0.50000 0.87031 1.00000
  B1 B 0.21938 0.00000 0.15985 1.00000
  B2 B 0.21938 0.50000 0.65985 1.00000
  B3 B 0.72382 0.00000 0.68474 1.00000
  B4 B 0.72382 0.50000 0.18474 1.00000
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