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NaLiSi

Alexandria ALEX

Alex-ID: agm005690057 · Space group: P-3m1 (#164)

Basic Information

Formula
NaLiSi
Alex-ID
agm005690057
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
144.27
ų
Cell a
4.4269
Å
Cell b
4.4268
Å
Cell c
8.5005
Å
α angle
90.01
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiSi
Na
2.00 · 33.3%
Li
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.0646
eV/atom
Corrected total energy
-17.6995
eV
Raw total energy
-17.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3815
eV
DOS at Fermi level
1.9882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5059_spg156

Decomposition

Li12Si7 Na(LiSi2)3 Na

Computed at

2023-06-17 18:27:25.579839

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: agm005690057).

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 agm005690057
data_agm005690057
_cell_length_a     4.42691
_cell_length_b     4.42679
_cell_length_c     8.50051
_cell_angle_alpha  90.00532
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00093
_cell_volume       144.26518
_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 0.66660 0.33320 0.17332 1.00000
  Na2 Na 0.33340 0.66680 0.82668 1.00000
  Li1 Li 0.33330 0.66659 0.45947 1.00000
  Li2 Li 0.66670 0.33341 0.54053 1.00000
  Si1 Si 0.99999 0.99998 0.63329 1.00000
  Si2 Si 0.00001 0.00002 0.36671 1.00000
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