Navigation

HEAS Data Platform · Materials Science Database

Li6SN4

Alexandria ALEX

Alex-ID: agm005281939 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Li6SN4
Alex-ID
agm005281939
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
194.13
ų
Cell a
6.3116
Å
Cell b
6.3116
Å
Cell c
4.8733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6SN4
Li
12.00 · 54.5%
S
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.6795
eV/atom
Corrected total energy
-109.7900
eV
Raw total energy
-108.4630
eV

Electronic Structure

Indirect band gap
2.4478
eV
Direct band gap
2.4478
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_0_spg137

Decomposition

Li2S LiN

Computed at

2023-05-08 23:33:50.101664

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: agm005281939).

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 agm005281939
data_agm005281939
_cell_length_a     6.31160
_cell_length_b     6.31160
_cell_length_c     4.87328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.13353
_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
  Li1 Li 0.50000 0.00000 0.65173 1.00000
  Li2 Li 0.00000 0.50000 0.84827 1.00000
  Li3 Li 0.00000 0.50000 0.34827 1.00000
  Li4 Li 0.50000 0.00000 0.15173 1.00000
  Li5 Li 0.21192 0.21192 0.50000 1.00000
  Li6 Li 0.78808 0.78808 0.50000 1.00000
  Li7 Li 0.71192 0.71192 0.00000 1.00000
  Li8 Li 0.28808 0.28808 0.00000 1.00000
  Li9 Li 0.21192 0.78808 0.50000 1.00000
  Li10 Li 0.78808 0.21192 0.50000 1.00000
  Li11 Li 0.71192 0.28808 0.00000 1.00000
  Li12 Li 0.28808 0.71192 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.28352 0.32181 1.00000
  N2 N 0.50000 0.71648 0.32181 1.00000
  N3 N 0.00000 0.78352 0.17819 1.00000
  N4 N 0.00000 0.21648 0.17819 1.00000
  N5 N 0.28352 0.50000 0.67819 1.00000
  N6 N 0.71648 0.50000 0.67819 1.00000
  N7 N 0.78352 0.00000 0.82181 1.00000
  N8 N 0.21648 0.00000 0.82181 1.00000
Get direct link