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NaInSn4

Alexandria ALEX

Alex-ID: agm005752113 · Space group: C2/m (#12)

Basic Information

Formula
NaInSn4
Alex-ID
agm005752113
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.70
ų
Cell a
5.8673
Å
Cell b
5.9811
Å
Cell c
5.8487
Å
α angle
78.82
°
β angle
59.88
°
γ angle
67.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInSn4
Na
1.00 · 16.7%
In
1.00 · 16.7%
Sn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-20.2877
eV
Raw total energy
-20.2877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
1.8671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

NaInSn2 Sn

Computed at

2023-08-05 02:27:35.423773

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: agm005752113).

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 agm005752113
data_agm005752113
_cell_length_a     5.86728
_cell_length_b     5.98114
_cell_length_c     5.84872
_cell_angle_alpha  78.82054
_cell_angle_beta   59.87821
_cell_angle_gamma  67.23088
_cell_volume       163.69791
_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 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.33630 0.50001 0.82726 1.00000
  Sn2 Sn 0.66370 0.49999 0.17274 1.00000
  Sn3 Sn 0.17038 0.99992 0.15929 1.00000
  Sn4 Sn 0.82962 0.00008 0.84071 1.00000
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