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Sr(SeS3)2

Alexandria ALEX

Alex-ID: agm005773323 · Space group: P-1 (#2)

Basic Information

Formula
Sr(SeS3)2
Alex-ID
agm005773323
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.38
ų
Cell a
8.5123
Å
Cell b
10.0107
Å
Cell c
6.8501
Å
α angle
60.39
°
β angle
35.07
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(SeS3)2
Sr
1.00 · 11.1%
Se
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.7408
eV/atom
Corrected total energy
-40.1024
eV
Raw total energy
-36.1217
eV

Electronic Structure

Indirect band gap
1.2228
eV
Direct band gap
1.2228
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3284_spg2

Decomposition

SeS7 Se SrS

Computed at

2023-07-09 18:54:50.205557

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: agm005773323).

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 agm005773323
data_agm005773323
_cell_length_a     8.51228
_cell_length_b     10.01072
_cell_length_c     6.85008
_cell_angle_alpha  60.39149
_cell_angle_beta   35.06881
_cell_angle_gamma  59.54184
_cell_volume       285.38163
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.55060 0.82222 0.77781 1.00000
  Se2 Se 0.44940 0.17778 0.22219 1.00000
  S1 S 0.13830 0.42532 0.01473 1.00000
  S2 S 0.54667 0.28474 0.32595 1.00000
  S3 S 0.86170 0.57468 0.98527 1.00000
  S4 S 0.27241 0.22613 0.86867 1.00000
  S5 S 0.45333 0.71526 0.67405 1.00000
  S6 S 0.72759 0.77387 0.13133 1.00000
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