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Na(In3Sn2)2

Alexandria ALEX

Alex-ID: agm003661660 · Space group: Fmm2 (#42)

Basic Information

Formula
Na(In3Sn2)2
Alex-ID
agm003661660
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
346.67
ų
Cell a
7.9231
Å
Cell b
7.8831
Å
Cell c
7.8831
Å
α angle
88.94
°
β angle
120.44
°
γ angle
120.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(In3Sn2)2
Na
1.00 · 9.1%
In
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
0.0538
eV/atom
Corrected total energy
-33.3564
eV
Raw total energy
-33.3564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

NaInSn2 Sn In

Computed at

2022-04-08 12:20:34.031969

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: agm003661660).

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 agm003661660
data_agm003661660
_cell_length_a     7.92308
_cell_length_b     7.88307
_cell_length_c     7.88307
_cell_angle_alpha  88.94483
_cell_angle_beta   120.44002
_cell_angle_gamma  120.44002
_cell_volume       346.67142
_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 0.00000 0.00449 0.00449 1.00000
  In1 In 0.00000 0.80028 0.49738 1.00000
  In2 In 0.00000 0.49738 0.80028 1.00000
  In3 In 0.70121 0.20006 0.20006 1.00000
  In4 In 0.50000 0.99836 0.49836 1.00000
  In5 In 0.29879 0.49886 0.49886 1.00000
  In6 In 0.50000 0.49836 0.99836 1.00000
  Sn1 Sn 0.00000 0.15207 0.60643 1.00000
  Sn2 Sn 0.55103 0.39736 0.39736 1.00000
  Sn3 Sn 0.00000 0.60643 0.15207 1.00000
  Sn4 Sn 0.44897 0.84633 0.84633 1.00000
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