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Sr(InS2)2

Alexandria ALEX

Alex-ID: agm003449971 · Space group: Cmcm (#63)

Basic Information

Formula
Sr(InS2)2
Alex-ID
agm003449971
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
326.01
ų
Cell a
3.9761
Å
Cell b
6.7922
Å
Cell c
12.6244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(InS2)2
Sr
2.00 · 14.3%
In
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-1.3552
eV/atom
Corrected total energy
-66.4501
eV
Raw total energy
-61.1424
eV

Electronic Structure

Indirect band gap
0.8738
eV
Direct band gap
0.8738
eV
DOS at Fermi level
-0.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Sr(InS2)2

Computed at

2022-02-20 00:22:30.391081

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: agm003449971).

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 agm003449971
data_agm003449971
_cell_length_a     3.97614
_cell_length_b     6.79221
_cell_length_c     12.62436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.01958
_cell_volume       326.01200
_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 0.60541 0.21081 0.75000 1.00000
  Sr2 Sr 0.39459 0.78919 0.25000 1.00000
  In1 In 0.13868 0.27736 0.43295 1.00000
  In2 In 0.86132 0.72264 0.93295 1.00000
  In3 In 0.13868 0.27736 0.06705 1.00000
  In4 In 0.86132 0.72264 0.56705 1.00000
  S1 S 0.77432 0.54865 0.11340 1.00000
  S2 S 0.77432 0.54865 0.38660 1.00000
  S3 S 0.22568 0.45135 0.88660 1.00000
  S4 S 0.22568 0.45135 0.61340 1.00000
  S5 S 0.94195 0.88390 0.75000 1.00000
  S6 S 0.05805 0.11610 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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