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Sr4Sn2Se3S5

Alexandria ALEX

Alex-ID: agm008633243 · Space group: P1 (#1)

Basic Information

Formula
Sr4Sn2Se3S5
Alex-ID
agm008633243
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
421.90
ų
Cell a
7.2699
Å
Cell b
7.3143
Å
Cell c
8.4174
Å
α angle
91.39
°
β angle
106.51
°
γ angle
99.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Sn2Se3S5
Sr
4.00 · 28.6%
Sn
2.00 · 14.3%
Se
3.00 · 21.4%
S
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.5688
eV/atom
Corrected total energy
-67.8353
eV
Raw total energy
-64.5180
eV

Electronic Structure

Indirect band gap
1.6837
eV
Direct band gap
1.7105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D5_1_spg1

Decomposition

Sr2SnS4 SnSe2 SrS

Computed at

2024-03-08 06:45:04.509140

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: agm008633243).

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 agm008633243
data_agm008633243
_cell_length_a     7.26988
_cell_length_b     7.31431
_cell_length_c     8.41737
_cell_angle_alpha  91.38520
_cell_angle_beta   106.50787
_cell_angle_gamma  99.61091
_cell_volume       421.89862
_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 0.25260 0.28712 0.06394 1.00000
  Sr2 Sr 0.74970 0.71139 0.94340 1.00000
  Sr3 Sr 0.22064 0.30212 0.55027 1.00000
  Sr4 Sr 0.77493 0.69299 0.44464 1.00000
  Sn1 Sn 0.74157 0.25439 0.69072 1.00000
  Sn2 Sn 0.25616 0.75083 0.31000 1.00000
  Se1 Se 0.02164 0.53516 0.76681 1.00000
  Se2 Se 0.96040 0.01007 0.74718 1.00000
  Se3 Se 0.97861 0.46627 0.23228 1.00000
  S1 S 0.53725 0.29921 0.86510 1.00000
  S2 S 0.45860 0.70624 0.13312 1.00000
  S3 S 0.55536 0.27335 0.40711 1.00000
  S4 S 0.44305 0.72773 0.59168 1.00000
  S5 S 0.04949 0.98315 0.25376 1.00000
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