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Na8Sn3

Alexandria ALEX

Alex-ID: agm002224924 · Space group: R-3m (#166)

Basic Information

Formula
Na8Sn3
Alex-ID
agm002224924
Elements
2
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
308.40
ų
Cell a
5.4174
Å
Cell b
5.4174
Å
Cell c
12.5440
Å
α angle
77.29
°
β angle
77.29
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Sn3
Na
8.00 · 72.7%
Sn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.1720
eV/atom
Corrected total energy
-24.4526
eV
Raw total energy
-24.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1577
eV
DOS at Fermi level
3.9791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_26_spg166

Decomposition

Na5Sn2 Na15Sn4

Computed at

2018-07-15 10:24:36

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: agm002224924).

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 agm002224924
data_agm002224924
_cell_length_a     5.41740
_cell_length_b     5.41740
_cell_length_c     12.54396
_cell_angle_alpha  77.29471
_cell_angle_beta   77.29470
_cell_angle_gamma  60.00916
_cell_volume       308.39568
_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 0.08989 0.08989 0.73003 1.00000
  Na2 Na 0.91011 0.91011 0.26997 1.00000
  Na3 Na 0.18074 0.18074 0.45647 1.00000
  Na4 Na 0.63582 0.63582 0.09233 1.00000
  Na5 Na 0.36418 0.36418 0.90767 1.00000
  Na6 Na 0.72456 0.72456 0.82627 1.00000
  Na7 Na 0.27544 0.27544 0.17373 1.00000
  Na8 Na 0.81926 0.81926 0.54353 1.00000
  Sn1 Sn 0.45972 0.45972 0.62166 1.00000
  Sn2 Sn 0.54028 0.54028 0.37834 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
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