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NaSn4Bi

Alexandria ALEX

Alex-ID: agm005771665 · Space group: Cm (#8)

Basic Information

Formula
NaSn4Bi
Alex-ID
agm005771665
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
192.06
ų
Cell a
4.9275
Å
Cell b
6.9072
Å
Cell c
6.7669
Å
α angle
67.78
°
β angle
70.24
°
γ angle
67.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSn4Bi
Na
1.00 · 16.7%
Sn
4.00 · 66.7%
Bi
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.0283
eV/atom
Corrected total energy
-21.3814
eV
Raw total energy
-21.3814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1455
eV
DOS at Fermi level
1.4440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

Sn NaBi

Computed at

2023-07-30 18:39:58.968199

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: agm005771665).

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 agm005771665
data_agm005771665
_cell_length_a     4.92748
_cell_length_b     6.90719
_cell_length_c     6.76687
_cell_angle_alpha  67.77782
_cell_angle_beta   70.23715
_cell_angle_gamma  67.66644
_cell_volume       192.06058
_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 0.00802 0.41596 0.58491 1.00000
  Sn1 Sn 0.70323 0.08339 0.45603 1.00000
  Sn2 Sn 0.32956 0.83521 0.45092 1.00000
  Sn3 Sn 0.23893 0.55066 0.91497 1.00000
  Sn4 Sn 0.61791 0.54222 0.16786 1.00000
  Bi1 Bi 0.61352 0.08883 0.91753 1.00000
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