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Na2Sn5(BiSb)2

Alexandria ALEX

Alex-ID: agm004487464 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Na2Sn5(BiSb)2
Alex-ID
agm004487464
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
460.83
ų
Cell a
5.3060
Å
Cell b
5.3060
Å
Cell c
16.7926
Å
α angle
99.09
°
β angle
99.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sn5(BiSb)2
Na
2.00 · 18.2%
Sn
5.00 · 45.5%
Bi
2.00 · 18.2%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2729
eV/atom
Formation energy
0.1418
eV/atom
Corrected total energy
-37.0989
eV
Raw total energy
-37.0989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
5.3253
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C2D5_18_spg139

Decomposition

NaSnSb Bi Sn

Computed at

2022-06-17 09:32:39.537446

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: agm004487464).

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 agm004487464
data_agm004487464
_cell_length_a     5.30604
_cell_length_b     5.30604
_cell_length_c     16.79262
_cell_angle_alpha  99.09009
_cell_angle_beta   99.09009
_cell_angle_gamma  90.00000
_cell_volume       460.82849
_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 0.20981 0.20981 0.41962 1.00000
  Na2 Na 0.79019 0.79019 0.58038 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.63761 0.13761 0.27521 1.00000
  Sn3 Sn 0.86239 0.36239 0.72479 1.00000
  Sn4 Sn 0.13761 0.63761 0.27521 1.00000
  Sn5 Sn 0.36239 0.86239 0.72479 1.00000
  Bi1 Bi 0.30968 0.30968 0.61936 1.00000
  Bi2 Bi 0.69032 0.69032 0.38064 1.00000
  Sb1 Sb 0.09143 0.09143 0.18287 1.00000
  Sb2 Sb 0.90857 0.90857 0.81713 1.00000
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