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SrSbS2I

Alexandria ALEX

Alex-ID: agm005010468 · Space group: P2_1/m (#11)

Basic Information

Formula
SrSbS2I
Alex-ID
agm005010468
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
352.00
ų
Cell a
5.3127
Å
Cell b
7.6995
Å
Cell c
8.9795
Å
α angle
106.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSbS2I
Sr
2.00 · 20.0%
Sb
2.00 · 20.0%
S
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.3321
eV/atom
Corrected total energy
-44.5545
eV
Raw total energy
-41.9007
eV

Electronic Structure

Indirect band gap
1.8378
eV
Direct band gap
2.0956
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Sr3Sb4S9 Sb2S3 SrI2

Computed at

2022-08-05 01:25:02.628281

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: agm005010468).

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 agm005010468
data_agm005010468
_cell_length_a     5.31269
_cell_length_b     7.69951
_cell_length_c     8.97953
_cell_angle_alpha  106.60028
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.00011
_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 0.70257 0.93541 1.00000
  Sr2 Sr 0.75000 0.29743 0.06459 1.00000
  Sb1 Sb 0.25000 0.65706 0.42154 1.00000
  Sb2 Sb 0.75000 0.34294 0.57846 1.00000
  S1 S 0.75000 0.56392 0.42168 1.00000
  S2 S 0.25000 0.43608 0.57832 1.00000
  S3 S 0.75000 0.53249 0.84768 1.00000
  S4 S 0.25000 0.46751 0.15232 1.00000
  I1 I 0.25000 0.06529 0.80949 1.00000
  I2 I 0.75000 0.93471 0.19051 1.00000
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