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Sr3S2I

Alexandria ALEX

Alex-ID: agm005804279 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3S2I
Alex-ID
agm005804279
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
457.21
ų
Cell a
4.4863
Å
Cell b
8.5500
Å
Cell c
12.3524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3S2I
Sr
6.00 · 50.0%
S
4.00 · 33.3%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2113
eV/atom
Formation energy
-1.8680
eV/atom
Corrected total energy
-52.1631
eV
Raw total energy
-49.5093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1028
eV
DOS at Fermi level
2.1598
Total magnetisation
1.6500
μB

Additional Information

Prototype ID

AB2C3_1467_spg63

Decomposition

SrS Sr SrI2

Computed at

2023-08-25 03:51:37.720799

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: agm005804279).

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 agm005804279
data_agm005804279
_cell_length_a     4.48628
_cell_length_b     8.54997
_cell_length_c     12.35240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.20995
_cell_volume       457.21099
_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 0.62561 0.25123 0.02559 1.00000
  Sr2 Sr 0.00937 0.01874 0.75000 1.00000
  Sr3 Sr 0.62561 0.25123 0.47441 1.00000
  Sr4 Sr 0.99063 0.98126 0.25000 1.00000
  Sr5 Sr 0.37439 0.74877 0.97441 1.00000
  Sr6 Sr 0.37439 0.74877 0.52559 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.59875 0.19750 0.25000 1.00000
  S4 S 0.40125 0.80250 0.75000 1.00000
  I1 I 0.33597 0.67194 0.25000 1.00000
  I2 I 0.66403 0.32806 0.75000 1.00000
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