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Na8SI4

Alexandria ALEX

Alex-ID: agm097345558 · Space group: P1 (#1)

Basic Information

Formula
Na8SI4
Alex-ID
agm097345558
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
453.73
ų
Cell a
5.2041
Å
Cell b
8.2267
Å
Cell c
11.4420
Å
α angle
110.47
°
β angle
92.32
°
γ angle
96.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8SI4
Na
8.00 · 61.5%
S
1.00 · 7.7%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.9794
eV/atom
Corrected total energy
-33.6121
eV
Raw total energy
-32.9487
eV

Electronic Structure

Indirect band gap
0.6200
eV
Direct band gap
0.6715
eV
DOS at Fermi level
-0.0712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2126_spg6

Decomposition

Na2S Na NaI

Computed at

2025-06-17 00:27:52

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: agm097345558).

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 agm097345558
data_agm097345558
_cell_length_a     5.20409
_cell_length_b     8.22665
_cell_length_c     11.44200
_cell_angle_alpha  110.46569
_cell_angle_beta   92.32202
_cell_angle_gamma  96.97286
_cell_volume       453.72749
_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 0.04552 0.10585 0.03035 1.00000
  Na2 Na 0.61139 0.71413 0.95513 1.00000
  Na3 Na 0.70720 0.75004 0.43882 1.00000
  Na4 Na 0.67356 0.06090 0.27172 1.00000
  Na5 Na 0.47285 0.04061 0.79578 1.00000
  Na6 Na 0.05573 0.38286 0.61498 1.00000
  Na7 Na 0.60227 0.41350 0.13685 1.00000
  Na8 Na 0.14646 0.73301 0.20044 1.00000
  S1 S 0.53462 0.05576 0.03737 1.00000
  I1 I 0.90426 0.77071 0.71267 1.00000
  I2 I 0.11399 0.41437 0.90989 1.00000
  I3 I 0.12308 0.41653 0.33983 1.00000
  I4 I 0.50906 0.14174 0.55616 1.00000
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