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NaLi2Sn9

Alexandria ALEX

Alex-ID: agm005855643 · Space group: P4/mmm (#123)

Basic Information

Formula
NaLi2Sn9
Alex-ID
agm005855643
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
305.12
ų
Cell a
4.6715
Å
Cell b
4.6715
Å
Cell c
13.9814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi2Sn9
Na
1.00 · 8.3%
Li
2.00 · 16.7%
Sn
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.1345
eV/atom
Corrected total energy
-42.7860
eV
Raw total energy
-42.7860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Na3Sn8 LiSn Sn

Computed at

2023-07-24 10:27:53.068698

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: agm005855643).

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 agm005855643
data_agm005855643
_cell_length_a     4.67154
_cell_length_b     4.67154
_cell_length_c     13.98143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.12025
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.33457 1.00000
  Li2 Li 0.00000 0.00000 0.66543 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.33553 1.00000
  Sn3 Sn 0.50000 0.50000 0.66447 1.00000
  Sn4 Sn 0.50000 0.00000 0.17202 1.00000
  Sn5 Sn 0.50000 0.00000 0.50000 1.00000
  Sn6 Sn 0.50000 0.00000 0.82798 1.00000
  Sn7 Sn 0.00000 0.50000 0.17202 1.00000
  Sn8 Sn 0.00000 0.50000 0.50000 1.00000
  Sn9 Sn 0.00000 0.50000 0.82798 1.00000
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