Navigation

HEAS Data Platform · Materials Science Database

SrS3

Alexandria ALEX

Alex-ID: agm005270318 · Space group: Aea2 (#41)

Basic Information

Formula
SrS3
Alex-ID
agm005270318
Elements
2
Sites
8
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
206.25
ų
Cell a
5.4393
Å
Cell b
5.4393
Å
Cell c
7.0094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrS3
Sr
2.00 · 25.0%
S
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.5149
eV/atom
Corrected total energy
-40.2625
eV
Raw total energy
-36.2818
eV

Electronic Structure

Indirect band gap
1.2657
eV
Direct band gap
1.2657
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_174_spg41

Decomposition

SrS20 SrS

Computed at

2022-12-12 09:36:45.010369

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: agm005270318).

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 agm005270318
data_agm005270318
_cell_length_a     5.43932
_cell_length_b     5.43932
_cell_length_c     7.00936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.98670
_cell_volume       206.24975
_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 0.99744 0.99744 0.00000 1.00000
  Sr2 Sr 0.49744 0.49744 0.50000 1.00000
  S1 S 0.46679 0.46679 0.00000 1.00000
  S2 S 0.96679 0.96679 0.50000 1.00000
  S3 S 0.80437 0.47529 0.14241 1.00000
  S4 S 0.47529 0.80437 0.85759 1.00000
  S5 S 0.30437 0.97529 0.35759 1.00000
  S6 S 0.97529 0.30437 0.64241 1.00000
Get direct link