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Na3InSn6

Alexandria ALEX

Alex-ID: agm006010328 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Na3InSn6
Alex-ID
agm006010328
Elements
3
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
572.76
ų
Cell a
3.4301
Å
Cell b
6.5771
Å
Cell c
25.3880
Å
α angle
90.00
°
β angle
90.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3InSn6
Na
6.00 · 30.0%
In
2.00 · 10.0%
Sn
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.0919
eV/atom
Corrected total energy
-63.3261
eV
Raw total energy
-63.3261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.8407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1213_spg71

Decomposition

NaSn2 Na3Sn8 NaInSn

Computed at

2023-09-18 03:43:01

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: agm006010328).

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 agm006010328
data_agm006010328
_cell_length_a     3.43012
_cell_length_b     6.57713
_cell_length_c     25.38803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.13286
_cell_angle_gamma  90.00000
_cell_volume       572.76119
_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 0.50096 0.00017 0.79957 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.49904 0.99983 0.20043 1.00000
  Na4 Na 0.00096 0.49983 0.29957 1.00000
  Na5 Na 0.00000 0.00000 0.50000 1.00000
  Na6 Na 0.99904 0.50017 0.70043 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00267 0.74103 0.89552 1.00000
  Sn2 Sn 0.49682 0.75923 0.60446 1.00000
  Sn3 Sn 0.49733 0.49987 0.18670 1.00000
  Sn4 Sn 0.50267 0.50013 0.81330 1.00000
  Sn5 Sn 0.50318 0.24077 0.39554 1.00000
  Sn6 Sn 0.99733 0.25897 0.10448 1.00000
  Sn7 Sn 0.50267 0.75897 0.39552 1.00000
  Sn8 Sn 0.99682 0.74077 0.10446 1.00000
  Sn9 Sn 0.99733 0.00013 0.68670 1.00000
  Sn10 Sn 0.00267 0.99987 0.31330 1.00000
  Sn11 Sn 0.00318 0.25923 0.89554 1.00000
  Sn12 Sn 0.49733 0.24103 0.60448 1.00000
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