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Na3LiSn

Alexandria ALEX

Alex-ID: agm003711684 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Na3LiSn
Alex-ID
agm003711684
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
578.24
ų
Cell a
9.2851
Å
Cell b
6.2709
Å
Cell c
10.1895
Å
α angle
90.00
°
β angle
77.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiSn
Na
12.00 · 60.0%
Li
4.00 · 20.0%
Sn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.1450
eV/atom
Corrected total energy
-42.3960
eV
Raw total energy
-42.3960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
3.1810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4872_spg14

Decomposition

Li7Sn2 Na15Sn4 Na

Computed at

2022-04-16 04:07:02.524474

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: agm003711684).

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 agm003711684
data_agm003711684
_cell_length_a     9.28509
_cell_length_b     6.27093
_cell_length_c     10.18950
_cell_angle_alpha  90.00000
_cell_angle_beta   77.06444
_cell_angle_gamma  90.00000
_cell_volume       578.23944
_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 0.51646 0.26927 0.40585 1.00000
  Na2 Na 0.51646 0.73073 0.90585 1.00000
  Na3 Na 0.29778 0.22716 0.79983 1.00000
  Na4 Na 0.11404 0.00684 0.09663 1.00000
  Na5 Na 0.29778 0.77284 0.29983 1.00000
  Na6 Na 0.48354 0.73073 0.59415 1.00000
  Na7 Na 0.88596 0.00684 0.40337 1.00000
  Na8 Na 0.70222 0.22716 0.70017 1.00000
  Na9 Na 0.88596 0.99316 0.90337 1.00000
  Na10 Na 0.70222 0.77284 0.20017 1.00000
  Na11 Na 0.48354 0.26927 0.09415 1.00000
  Na12 Na 0.11404 0.99316 0.59663 1.00000
  Li1 Li 0.09857 0.49166 0.09837 1.00000
  Li2 Li 0.09857 0.50834 0.59837 1.00000
  Li3 Li 0.90143 0.49166 0.40163 1.00000
  Li4 Li 0.90143 0.50834 0.90163 1.00000
  Sn1 Sn 0.19565 0.29050 0.33563 1.00000
  Sn2 Sn 0.80435 0.29050 0.16437 1.00000
  Sn3 Sn 0.19565 0.70950 0.83563 1.00000
  Sn4 Sn 0.80435 0.70950 0.66437 1.00000
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