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NaLiSn6

Alexandria ALEX

Alex-ID: agm003774550 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaLiSn6
Alex-ID
agm003774550
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
205.87
ų
Cell a
4.6887
Å
Cell b
4.6887
Å
Cell c
9.3646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiSn6
Na
1.00 · 12.5%
Li
1.00 · 12.5%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-28.2747
eV
Raw total energy
-28.2747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Na3Sn8 LiSn Sn

Computed at

2022-04-20 03:29:04.925435

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: agm003774550).

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 agm003774550
data_agm003774550
_cell_length_a     4.68870
_cell_length_b     4.68870
_cell_length_c     9.36461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.87113
_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 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.25652 1.00000
  Sn4 Sn 0.50000 0.00000 0.74348 1.00000
  Sn5 Sn 0.00000 0.50000 0.25652 1.00000
  Sn6 Sn 0.00000 0.50000 0.74348 1.00000
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