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Sc8Si3S5

Alexandria ALEX

Alex-ID: agm009345262 · Space group: R-3m (#166)

Basic Information

Formula
Sc8Si3S5
Alex-ID
agm009345262
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
301.61
ų
Cell a
7.5545
Å
Cell b
7.5545
Å
Cell c
7.5545
Å
α angle
59.53
°
β angle
59.53
°
γ angle
59.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Si3S5
Sc
8.00 · 50.0%
Si
3.00 · 18.8%
S
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-1.6577
eV/atom
Corrected total energy
-114.0824
eV
Raw total energy
-110.7651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
2.8817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Sc2SiS ScS

Computed at

2024-03-08 00:37:40.800146

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: agm009345262).

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 agm009345262
data_agm009345262
_cell_length_a     7.55452
_cell_length_b     7.55452
_cell_length_c     7.55452
_cell_angle_alpha  59.53114
_cell_angle_beta   59.53114
_cell_angle_gamma  59.53114
_cell_volume       301.61296
_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 0.75322 0.25009 0.25009 1.00000
  Sc2 Sc 0.25009 0.75322 0.25009 1.00000
  Sc3 Sc 0.25009 0.25009 0.75322 1.00000
  Sc4 Sc 0.74952 0.74952 0.74952 1.00000
  Sc5 Sc 0.24678 0.74991 0.74991 1.00000
  Sc6 Sc 0.74991 0.24678 0.74991 1.00000
  Sc7 Sc 0.74991 0.74991 0.24678 1.00000
  Sc8 Sc 0.25048 0.25048 0.25048 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.50000 0.50000 0.50000 1.00000
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