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Na3Si2S7

Alexandria ALEX

Alex-ID: agm101445149 · Space group: P1 (#1)

Basic Information

Formula
Na3Si2S7
Alex-ID
agm101445149
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
315.68
ų
Cell a
7.0866
Å
Cell b
7.1450
Å
Cell c
8.5083
Å
α angle
79.08
°
β angle
84.16
°
γ angle
48.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Si2S7
Na
3.00 · 25.0%
Si
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-1.1497
eV/atom
Corrected total energy
-57.4919
eV
Raw total energy
-52.8477
eV

Electronic Structure

Indirect band gap
0.4120
eV
Direct band gap
0.6361
eV
DOS at Fermi level
0.0989
Total magnetisation
0.9845
μB

Additional Information

Prototype ID

A2B3C7_804_spg1

Decomposition

NaS6 Na6Si2S7 Na2Si2S5

Computed at

2025-05-17 04:30:13

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: agm101445149).

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 agm101445149
data_agm101445149
_cell_length_a     7.08663
_cell_length_b     7.14505
_cell_length_c     8.50829
_cell_angle_alpha  79.08285
_cell_angle_beta   84.15667
_cell_angle_gamma  48.30263
_cell_volume       315.68025
_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 0.11435 0.89047 0.90549 1.00000
  Na2 Na 0.36790 0.24340 0.37922 1.00000
  Na3 Na 0.75987 0.57692 0.64295 1.00000
  Si1 Si 0.69924 0.74425 0.16607 1.00000
  Si2 Si 0.48366 0.10043 0.86208 1.00000
  S1 S 0.51511 0.50357 0.43756 1.00000
  S2 S 0.87119 0.75244 0.34095 1.00000
  S3 S 0.31550 0.09328 0.09714 1.00000
  S4 S 0.67900 0.44290 0.22411 1.00000
  S5 S 0.29259 0.09790 0.69117 1.00000
  S6 S 0.55056 0.34793 0.82508 1.00000
  S7 S 0.85101 0.70650 0.92819 1.00000
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