Navigation

HEAS Data Platform · Materials Science Database

Na5Sn5Bi2

Alexandria ALEX

Alex-ID: agm005653764 · Space group: C2/m (#12)

Basic Information

Formula
Na5Sn5Bi2
Alex-ID
agm005653764
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.82
ų
Cell a
3.5015
Å
Cell b
9.0356
Å
Cell c
11.1198
Å
α angle
88.83
°
β angle
80.94
°
γ angle
78.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Sn5Bi2
Na
5.00 · 41.7%
Sn
5.00 · 41.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.1612
eV/atom
Corrected total energy
-36.3062
eV
Raw total energy
-36.3062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_121_spg12

Decomposition

Na3Sn8 Na3Bi NaBi

Computed at

2023-06-19 03:46:49.594571

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: agm005653764).

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 agm005653764
data_agm005653764
_cell_length_a     3.50153
_cell_length_b     9.03562
_cell_length_c     11.11977
_cell_angle_alpha  88.82602
_cell_angle_beta   80.94130
_cell_angle_gamma  78.82758
_cell_volume       340.82272
_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 0.34152 0.32370 0.99326 1.00000
  Na3 Na 0.43439 0.87819 0.25302 1.00000
  Na4 Na 0.56561 0.12181 0.74698 1.00000
  Na5 Na 0.65848 0.67630 0.00674 1.00000
  Sn1 Sn 0.81456 0.85427 0.51662 1.00000
  Sn2 Sn 0.23311 0.78058 0.75320 1.00000
  Sn3 Sn 0.76689 0.21942 0.24680 1.00000
  Sn4 Sn 0.18544 0.14573 0.48338 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.88776 0.46716 0.75733 1.00000
  Bi2 Bi 0.11224 0.53284 0.24267 1.00000
Get direct link