Navigation

HEAS Data Platform · Materials Science Database

Na2In6Sn

Alexandria ALEX

Alex-ID: agm005661472 · Space group: Immm (#71)

Basic Information

Formula
Na2In6Sn
Alex-ID
agm005661472
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.38
ų
Cell a
5.2707
Å
Cell b
6.2580
Å
Cell c
8.8096
Å
α angle
110.80
°
β angle
107.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In6Sn
Na
2.00 · 22.2%
In
6.00 · 66.7%
Sn
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-23.0643
eV
Raw total energy
-23.0643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.3804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

NaIn2 NaInSn In

Computed at

2023-07-08 18:57:28.271360

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: agm005661472).

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 agm005661472
data_agm005661472
_cell_length_a     5.27067
_cell_length_b     6.25796
_cell_length_c     8.80956
_cell_angle_alpha  110.80449
_cell_angle_beta   107.38122
_cell_angle_gamma  90.00001
_cell_volume       257.38276
_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 0.89143 0.39164 0.78328 1.00000
  Na2 Na 0.10856 0.60836 0.21672 1.00000
  In1 In 0.69918 0.95301 0.39795 1.00000
  In2 In 0.30082 0.04698 0.60205 1.00000
  In3 In 0.30082 0.55506 0.60205 1.00000
  In4 In 0.50000 0.25839 1.00000 1.00000
  In5 In 0.50000 0.74161 1.00000 1.00000
  In6 In 0.69918 0.44494 0.39795 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Get direct link