Navigation

HEAS Data Platform · Materials Science Database

Na5InS4

Alexandria ALEX

Alex-ID: agm003226902 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na5InS4
Alex-ID
agm003226902
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
476.12
ų
Cell a
8.8421
Å
Cell b
6.8337
Å
Cell c
7.8811
Å
α angle
88.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5InS4
Na
10.00 · 50.0%
In
2.00 · 10.0%
S
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2819
eV/atom
Corrected total energy
-77.3876
eV
Raw total energy
-72.0800
eV

Electronic Structure

Indirect band gap
2.0222
eV
Direct band gap
2.0222
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_51_spg11

Decomposition

Na5InS4

Computed at

2021-12-07 22:16:47.239229

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: agm003226902).

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 agm003226902
data_agm003226902
_cell_length_a     8.84213
_cell_length_b     6.83374
_cell_length_c     7.88115
_cell_angle_alpha  88.87372
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       476.12476
_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 0.47995 0.34351 0.66556 1.00000
  Na2 Na 0.97995 0.65649 0.33444 1.00000
  Na3 Na 0.52005 0.65649 0.33444 1.00000
  Na4 Na 0.02005 0.34351 0.66556 1.00000
  Na5 Na 0.75000 0.02474 0.53103 1.00000
  Na6 Na 0.25000 0.97526 0.46897 1.00000
  Na7 Na 0.75000 0.33027 0.16120 1.00000
  Na8 Na 0.25000 0.66973 0.83880 1.00000
  Na9 Na 0.00000 0.00000 0.00000 1.00000
  Na10 Na 0.50000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.36068 0.17608 1.00000
  In2 In 0.75000 0.63932 0.82392 1.00000
  S1 S 0.25000 0.23976 0.87972 1.00000
  S2 S 0.75000 0.76024 0.12028 1.00000
  S3 S 0.98096 0.76672 0.67122 1.00000
  S4 S 0.48096 0.23328 0.32878 1.00000
  S5 S 0.01904 0.23328 0.32878 1.00000
  S6 S 0.51904 0.76672 0.67122 1.00000
  S7 S 0.75000 0.27204 0.82171 1.00000
  S8 S 0.25000 0.72796 0.17829 1.00000
Get direct link