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Na12LiSn6

Alexandria ALEX

Alex-ID: agm006113629 · Space group: R-3 (#148)

Basic Information

Formula
Na12LiSn6
Alex-ID
agm006113629
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
541.48
ų
Cell a
8.1630
Å
Cell b
8.1630
Å
Cell c
8.1630
Å
α angle
86.80
°
β angle
86.80
°
γ angle
86.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12LiSn6
Na
12.00 · 63.2%
Li
1.00 · 5.3%
Sn
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.1732
eV/atom
Corrected total energy
-45.0498
eV
Raw total energy
-45.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_165_spg166

Decomposition

Na9Sn4 Li8Sn3 NaSn

Computed at

2023-09-03 19:39:02.839915

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: agm006113629).

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 agm006113629
data_agm006113629
_cell_length_a     8.16298
_cell_length_b     8.16297
_cell_length_c     8.16297
_cell_angle_alpha  86.80257
_cell_angle_beta   86.80257
_cell_angle_gamma  86.80256
_cell_volume       541.48358
_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 0.48458 0.18171 0.58442 1.00000
  Na2 Na 0.18171 0.58442 0.48458 1.00000
  Na3 Na 0.58442 0.48458 0.18171 1.00000
  Na4 Na 0.51542 0.81829 0.41558 1.00000
  Na5 Na 0.81829 0.41558 0.51542 1.00000
  Na6 Na 0.41558 0.51542 0.81829 1.00000
  Na7 Na 0.85846 0.96113 0.61910 1.00000
  Na8 Na 0.38090 0.14154 0.03887 1.00000
  Na9 Na 0.03887 0.38090 0.14154 1.00000
  Na10 Na 0.14154 0.03887 0.38090 1.00000
  Na11 Na 0.61910 0.85846 0.96113 1.00000
  Na12 Na 0.96113 0.61910 0.85846 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.11827 0.25014 0.74757 1.00000
  Sn2 Sn 0.74986 0.25243 0.88173 1.00000
  Sn3 Sn 0.25243 0.88173 0.74986 1.00000
  Sn4 Sn 0.88173 0.74986 0.25243 1.00000
  Sn5 Sn 0.25014 0.74757 0.11827 1.00000
  Sn6 Sn 0.74757 0.11827 0.25014 1.00000
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