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Na3In6Sn5

Alexandria ALEX

Alex-ID: agm005705987 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Na3In6Sn5
Alex-ID
agm005705987
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
819.59
ų
Cell a
4.6407
Å
Cell b
12.1172
Å
Cell c
14.5752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3In6Sn5
Na
6.00 · 21.4%
In
12.00 · 42.9%
Sn
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.0547
eV/atom
Corrected total energy
-82.7109
eV
Raw total energy
-82.7109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

NaInSn2 NaInSn In

Computed at

2023-06-30 13:35:10.310642

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: agm005705987).

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 agm005705987
data_agm005705987
_cell_length_a     4.64067
_cell_length_b     12.11720
_cell_length_c     14.57518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       819.59000
_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 0.24210 0.69200 1.00000
  Na2 Na 0.50000 0.75790 0.19200 1.00000
  Na3 Na 0.50000 0.75790 0.80800 1.00000
  Na4 Na 0.00000 0.26896 0.00000 1.00000
  Na5 Na 0.50000 0.73104 0.50000 1.00000
  Na6 Na 0.00000 0.24210 0.30800 1.00000
  In1 In 0.00000 0.97962 0.84078 1.00000
  In2 In 0.50000 0.02038 0.65922 1.00000
  In3 In 0.50000 0.38780 0.82693 1.00000
  In4 In 0.50000 0.61445 0.00000 1.00000
  In5 In 0.00000 0.38555 0.50000 1.00000
  In6 In 0.00000 0.61220 0.67307 1.00000
  In7 In 0.00000 0.61220 0.32693 1.00000
  In8 In 0.50000 0.97848 0.00000 1.00000
  In9 In 0.00000 0.97962 0.15922 1.00000
  In10 In 0.50000 0.38780 0.17307 1.00000
  In11 In 0.00000 0.02152 0.50000 1.00000
  In12 In 0.50000 0.02038 0.34078 1.00000
  Sn1 Sn 0.00000 0.53497 0.87247 1.00000
  Sn2 Sn 0.00000 0.85628 0.65707 1.00000
  Sn3 Sn 0.00000 0.80506 0.00000 1.00000
  Sn4 Sn 0.50000 0.46503 0.62753 1.00000
  Sn5 Sn 0.50000 0.19494 0.50000 1.00000
  Sn6 Sn 0.00000 0.53497 0.12753 1.00000
  Sn7 Sn 0.50000 0.46503 0.37247 1.00000
  Sn8 Sn 0.00000 0.85628 0.34293 1.00000
  Sn9 Sn 0.50000 0.14372 0.84293 1.00000
  Sn10 Sn 0.50000 0.14372 0.15707 1.00000
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