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Na2InSiS4

Alexandria ALEX

Alex-ID: agm002293151 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Na2InSiS4
Alex-ID
agm002293151
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
190.44
ų
Cell a
6.2827
Å
Cell b
6.2829
Å
Cell c
6.2829
Å
α angle
112.63
°
β angle
107.92
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InSiS4
Na
2.00 · 25.0%
S
4.00 · 50.0%
Si
1.00 · 12.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-1.0904
eV/atom
Corrected total energy
-36.0639
eV
Raw total energy
-33.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2310
eV
DOS at Fermi level
2.1205
Total magnetisation
0.8036
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

Na2In2SiS6 Na2Si2S5 Na6Si2S7 In

Computed at

2018-09-26 17:38:26

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: agm002293151).

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 agm002293151
data_agm002293151
_cell_length_a     6.28266
_cell_length_b     6.28291
_cell_length_c     6.28291
_cell_angle_alpha  112.63272
_cell_angle_beta   107.92129
_cell_angle_gamma  107.92129
_cell_volume       190.44458
_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 0.50000 0.24991 0.74990 1.00000
  Na2 Na 0.50000 0.74990 0.24991 1.00000
  S1 S 0.33164 0.84875 0.84875 1.00000
  S2 S 0.00000 0.15140 0.48300 1.00000
  S3 S 0.00000 0.48300 0.15140 1.00000
  S4 S 0.66832 0.51697 0.51697 1.00000
  Si1 Si 0.99999 0.50002 0.50002 1.00000
  In1 In 0.00002 0.00004 0.00004 1.00000
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