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Na8Li4Si

Alexandria ALEX

Alex-ID: agm097570972 · Space group: Cm (#8)

Basic Information

Formula
Na8Li4Si
Alex-ID
agm097570972
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
384.51
ų
Cell a
3.6839
Å
Cell b
11.1537
Å
Cell c
10.8856
Å
α angle
60.78
°
β angle
89.97
°
γ angle
98.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Li4Si
Na
8.00 · 61.5%
Li
4.00 · 30.8%
Si
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
0.0810
eV/atom
Corrected total energy
-22.5771
eV
Raw total energy
-22.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0635
eV
DOS at Fermi level
5.4254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1618_spg6

Decomposition

Li15Si4 Li17Si4 Na

Computed at

2025-06-16 11:10:18

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: agm097570972).

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 agm097570972
data_agm097570972
_cell_length_a     3.68386
_cell_length_b     11.15374
_cell_length_c     10.88558
_cell_angle_alpha  60.77926
_cell_angle_beta   89.96960
_cell_angle_gamma  98.64254
_cell_volume       384.50743
_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
  Na1 Na 0.19339 0.17676 0.11329 1.00000
  Na2 Na 0.42512 0.59149 0.20510 1.00000
  Na3 Na 0.44472 0.67568 0.66252 1.00000
  Na4 Na 0.19451 0.17862 0.70861 1.00000
  Na5 Na 0.55692 0.87081 0.30198 1.00000
  Na6 Na 0.74556 0.26972 0.36376 1.00000
  Na7 Na 0.75875 0.36682 0.81700 1.00000
  Na8 Na 0.55857 0.87200 0.82643 1.00000
  Li1 Li 0.05724 0.87273 0.06335 1.00000
  Li2 Li 0.91163 0.54579 0.97887 1.00000
  Li3 Li 0.91134 0.54556 0.47665 1.00000
  Li4 Li 0.09970 0.97438 0.51256 1.00000
  Si1 Si 0.64257 0.05963 0.96987 1.00000
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