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Na3In7Sn4

Alexandria ALEX

Alex-ID: agm010104489 · Space group: C2/m (#12)

Basic Information

Formula
Na3In7Sn4
Alex-ID
agm010104489
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.05
ų
Cell a
9.1514
Å
Cell b
9.1514
Å
Cell c
11.1720
Å
α angle
58.69
°
β angle
58.69
°
γ angle
31.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In7Sn4
Na
3.00 · 21.4%
In
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.0623
eV/atom
Corrected total energy
-40.2289
eV
Raw total energy
-40.2289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0932
eV
DOS at Fermi level
5.1963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

NaInSn2 NaInSn In

Computed at

2024-03-07 05:12:44.773976

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: agm010104489).

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 agm010104489
data_agm010104489
_cell_length_a     9.15135
_cell_length_b     9.15135
_cell_length_c     11.17196
_cell_angle_alpha  58.68511
_cell_angle_beta   58.68511
_cell_angle_gamma  31.19967
_cell_volume       408.05002
_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 0.28888 0.28888 0.20794 1.00000
  Na2 Na 0.71112 0.71112 0.79206 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  In1 In 0.33660 0.33660 0.53932 1.00000
  In2 In 0.51781 0.51781 0.80205 1.00000
  In3 In 0.84018 0.84018 0.95313 1.00000
  In4 In 0.66340 0.66340 0.46068 1.00000
  In5 In 0.15982 0.15982 0.04687 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.48219 0.48219 0.19795 1.00000
  Sn1 Sn 0.64335 0.64335 0.21723 1.00000
  Sn2 Sn 0.35665 0.35665 0.78277 1.00000
  Sn3 Sn 0.85810 0.85810 0.36295 1.00000
  Sn4 Sn 0.14190 0.14190 0.63705 1.00000
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