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Na5Sn2Bi5

Alexandria ALEX

Alex-ID: agm005656036 · Space group: C2/m (#12)

Basic Information

Formula
Na5Sn2Bi5
Alex-ID
agm005656036
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.86
ų
Cell a
5.8446
Å
Cell b
5.3623
Å
Cell c
14.2842
Å
α angle
79.00
°
β angle
97.27
°
γ angle
62.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Sn2Bi5
Na
5.00 · 41.7%
Sn
2.00 · 16.7%
Bi
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-36.3613
eV
Raw total energy
-36.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.0534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_77_spg12

Decomposition

Sn NaBi

Computed at

2023-06-19 04:03:20.775073

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: agm005656036).

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 agm005656036
data_agm005656036
_cell_length_a     5.84463
_cell_length_b     5.36228
_cell_length_c     14.28422
_cell_angle_alpha  78.99653
_cell_angle_beta   97.27289
_cell_angle_gamma  62.52602
_cell_volume       377.85692
_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 0.50000 1.00000
  Na2 Na 0.33814 0.32047 0.02013 1.00000
  Na3 Na 0.21192 0.23756 0.31714 1.00000
  Na4 Na 0.78808 0.76244 0.68286 1.00000
  Na5 Na 0.66186 0.67953 0.97987 1.00000
  Sn1 Sn 0.14289 0.03433 0.78271 1.00000
  Sn2 Sn 0.85711 0.96567 0.21729 1.00000
  Bi1 Bi 0.85813 0.84925 0.44790 1.00000
  Bi2 Bi 0.49854 0.35363 0.78735 1.00000
  Bi3 Bi 0.50146 0.64637 0.21265 1.00000
  Bi4 Bi 0.14187 0.15075 0.55210 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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