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ScInS3

Alexandria ALEX

Alex-ID: agm005723944 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ScInS3
Alex-ID
agm005723944
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
252.00
ų
Cell a
3.8940
Å
Cell b
6.3811
Å
Cell c
10.3267
Å
α angle
90.00
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScInS3
Sc
2.00 · 20.0%
In
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-1.5897
eV/atom
Corrected total energy
-58.8637
eV
Raw total energy
-54.8830
eV

Electronic Structure

Indirect band gap
1.8647
eV
Direct band gap
1.9028
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5556_spg36

Decomposition

Sc2S3 In2S3

Computed at

2023-07-05 23:04:08.250923

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: agm005723944).

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 agm005723944
data_agm005723944
_cell_length_a     3.89401
_cell_length_b     6.38113
_cell_length_c     10.32675
_cell_angle_alpha  90.00000
_cell_angle_beta   100.86760
_cell_angle_gamma  90.00000
_cell_volume       251.99926
_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
  Sc1 Sc 0.32607 0.50988 0.65214 1.00000
  Sc2 Sc 0.67393 0.00988 0.34786 1.00000
  In1 In 0.88086 0.94888 0.76172 1.00000
  In2 In 0.11914 0.44888 0.23828 1.00000
  S1 S 0.88487 0.32922 0.76974 1.00000
  S2 S 0.11513 0.82922 0.23026 1.00000
  S3 S 0.57076 0.26446 0.14153 1.00000
  S4 S 0.42924 0.76446 0.85847 1.00000
  S5 S 0.77215 0.74166 0.54429 1.00000
  S6 S 0.22785 0.24166 0.45571 1.00000
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