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Na4LiS2

Alexandria ALEX

Alex-ID: agm096535191 · Space group: Imm2 (#44)

Basic Information

Formula
Na4LiS2
Alex-ID
agm096535191
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
203.20
ų
Cell a
4.3076
Å
Cell b
4.8764
Å
Cell c
10.1911
Å
α angle
76.32
°
β angle
78.03
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4LiS2
Na
4.00 · 57.1%
Li
1.00 · 14.3%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-0.9937
eV/atom
Corrected total energy
-22.4010
eV
Raw total energy
-21.0741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6207_spg44

Decomposition

NaLiS Na2S Na

Computed at

2025-04-10 21:35:04

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: agm096535191).

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 agm096535191
data_agm096535191
_cell_length_a     4.30760
_cell_length_b     4.87643
_cell_length_c     10.19113
_cell_angle_alpha  76.31564
_cell_angle_beta   78.03452
_cell_angle_gamma  90.00959
_cell_volume       203.20331
_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 0.84674 0.41661 0.23880 1.00000
  Na2 Na 0.67830 0.24685 0.58318 1.00000
  Na3 Na 0.31132 0.88093 0.31089 1.00000
  Na4 Na 0.01515 0.58927 0.88778 1.00000
  Li1 Li 0.46615 0.04060 0.98683 1.00000
  S1 S 0.92268 0.99714 0.07582 1.00000
  S2 S 0.25967 0.32860 0.41670 1.00000
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