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Na(Sn3Bi)2

Alexandria ALEX

Alex-ID: agm005673496 · Space group: C2/m (#12)

Basic Information

Formula
Na(Sn3Bi)2
Alex-ID
agm005673496
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.77
ų
Cell a
5.9293
Å
Cell b
5.8724
Å
Cell c
9.1222
Å
α angle
118.17
°
β angle
108.54
°
γ angle
89.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sn3Bi)2
Na
1.00 · 11.1%
Sn
6.00 · 66.7%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-33.0259
eV
Raw total energy
-33.0259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1613_spg2

Decomposition

Bi Sn NaBi

Computed at

2023-07-08 20:30:40.752687

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: agm005673496).

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 agm005673496
data_agm005673496
_cell_length_a     5.92929
_cell_length_b     5.87237
_cell_length_c     9.12217
_cell_angle_alpha  118.17188
_cell_angle_beta   108.53674
_cell_angle_gamma  89.36963
_cell_volume       261.76956
_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 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.38879 0.85305 0.77618 1.00000
  Sn2 Sn 0.61121 0.14695 0.22382 1.00000
  Sn3 Sn 0.71644 0.80079 0.43144 1.00000
  Sn4 Sn 0.17898 0.54143 0.35117 1.00000
  Sn5 Sn 0.28356 0.19921 0.56856 1.00000
  Sn6 Sn 0.82102 0.45857 0.64883 1.00000
  Bi1 Bi 0.92854 0.12653 0.85950 1.00000
  Bi2 Bi 0.07146 0.87347 0.14050 1.00000
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