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SrLa5S8

Alexandria ALEX

Alex-ID: agm003681978 · Space group: I-4 (#82)

Basic Information

Formula
SrLa5S8
Alex-ID
agm003681978
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
337.90
ų
Cell a
7.5998
Å
Cell b
7.5998
Å
Cell c
7.5998
Å
α angle
109.40
°
β angle
109.61
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa5S8
Sr
1.00 · 7.1%
La
5.00 · 35.7%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-2.5564
eV/atom
Corrected total energy
-95.1362
eV
Raw total energy
-89.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Sr(LaS2)2 LaS La2S3

Computed at

2022-04-11 03:39:37.330061

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: agm003681978).

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 agm003681978
data_agm003681978
_cell_length_a     7.59981
_cell_length_b     7.59981
_cell_length_c     7.59981
_cell_angle_alpha  109.40035
_cell_angle_beta   109.61305
_cell_angle_gamma  109.40035
_cell_volume       337.89697
_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 0.25000 0.50000 0.75000 1.00000
  La1 La 0.00601 0.37784 0.12883 1.00000
  La2 La 0.87117 0.87719 0.24901 1.00000
  La3 La 0.75099 0.62216 0.62818 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.37182 0.12281 0.99399 1.00000
  S1 S 0.12630 0.75476 0.02841 1.00000
  S2 S 0.97159 0.09789 0.72635 1.00000
  S3 S 0.76614 0.24636 0.36776 1.00000
  S4 S 0.63224 0.39838 0.87860 1.00000
  S5 S 0.48022 0.60162 0.23386 1.00000
  S6 S 0.62845 0.90211 0.87370 1.00000
  S7 S 0.27365 0.24524 0.37155 1.00000
  S8 S 0.12140 0.75364 0.51978 1.00000
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