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NaNbSn

Alexandria ALEX

Alex-ID: agm005678942 · Space group: R-3m (#166)

Basic Information

Formula
NaNbSn
Alex-ID
agm005678942
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.78
ų
Cell a
4.6774
Å
Cell b
4.6774
Å
Cell c
8.6039
Å
α angle
74.23
°
β angle
74.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNbSn
Na
2.00 · 33.3%
Nb
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3177
eV/atom
Formation energy
0.1213
eV/atom
Corrected total energy
-30.0556
eV
Raw total energy
-30.0556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
3.5592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7870_spg166

Decomposition

Na9Sn4 Nb3Sn NaSn

Computed at

2023-06-17 21:08:31.238307

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: agm005678942).

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 agm005678942
data_agm005678942
_cell_length_a     4.67739
_cell_length_b     4.67739
_cell_length_c     8.60394
_cell_angle_alpha  74.22759
_cell_angle_beta   74.22759
_cell_angle_gamma  59.99998
_cell_volume       154.77998
_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 0.29261 0.29261 0.12218 1.00000
  Na2 Na 0.70739 0.70739 0.87782 1.00000
  Nb1 Nb 0.15615 0.15615 0.53154 1.00000
  Nb2 Nb 0.84385 0.84385 0.46846 1.00000
  Sn1 Sn 0.56129 0.56129 0.31614 1.00000
  Sn2 Sn 0.43871 0.43871 0.68386 1.00000
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