Navigation

HEAS Data Platform · Materials Science Database

Sr4LiS8

Alexandria ALEX

Alex-ID: agm097564253 · Space group: Cmmm (#65)

Basic Information

Formula
Sr4LiS8
Alex-ID
agm097564253
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
320.35
ų
Cell a
4.0797
Å
Cell b
9.2248
Å
Cell c
10.2202
Å
α angle
123.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LiS8
Sr
4.00 · 30.8%
Li
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-1.7055
eV/atom
Corrected total energy
-63.8627
eV
Raw total energy
-58.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

SrS20 Li2S SrS

Computed at

2025-06-16 14:33:47

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: agm097564253).

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 agm097564253
data_agm097564253
_cell_length_a     4.07968
_cell_length_b     9.22483
_cell_length_c     10.22022
_cell_angle_alpha  123.60535
_cell_angle_beta   89.99791
_cell_angle_gamma  90.00107
_cell_volume       320.34749
_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
  Sr1 Sr 0.99992 0.99986 0.12223 1.00000
  Sr2 Sr 0.00007 0.00020 0.57013 1.00000
  Sr3 Sr 0.00006 0.49330 0.09284 1.00000
  Sr4 Sr 0.99996 0.50674 0.59933 1.00000
  Li1 Li 0.49996 0.99991 0.84620 1.00000
  S1 S 0.49993 0.25419 0.34791 1.00000
  S2 S 0.50008 0.25110 0.83620 1.00000
  S3 S 0.50014 0.74583 0.34439 1.00000
  S4 S 0.49998 0.74878 0.85609 1.00000
  S5 S 0.49997 0.25109 0.10763 1.00000
  S6 S 0.49997 0.25482 0.59943 1.00000
  S7 S 0.49995 0.74523 0.09291 1.00000
  S8 S 0.50001 0.74896 0.58470 1.00000
Get direct link