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Y8SiS5

Alexandria ALEX

Alex-ID: agm006116582 · Space group: I-4 (#82)

Basic Information

Formula
Y8SiS5
Alex-ID
agm006116582
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
299.05
ų
Cell a
7.2967
Å
Cell b
7.2967
Å
Cell c
7.2967
Å
α angle
109.29
°
β angle
109.29
°
γ angle
109.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8SiS5
Y
8.00 · 57.1%
Si
1.00 · 7.1%
S
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1998
eV/atom
Formation energy
-1.6178
eV/atom
Corrected total energy
-100.4141
eV
Raw total energy
-97.0968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
7.7828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Y4SiS3 Y4S3 Y

Computed at

2023-08-11 07:22:30.523913

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: agm006116582).

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 agm006116582
data_agm006116582
_cell_length_a     7.29672
_cell_length_b     7.29672
_cell_length_c     7.29672
_cell_angle_alpha  109.28884
_cell_angle_beta   109.28884
_cell_angle_gamma  109.83660
_cell_volume       299.05227
_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
  Y1 Y 0.99596 0.75044 0.12052 1.00000
  Y2 Y 0.24956 0.37008 0.24552 1.00000
  Y3 Y 0.62026 0.87402 0.37862 1.00000
  Y4 Y 0.12598 0.50460 0.74624 1.00000
  Y5 Y 0.75835 0.37974 0.25376 1.00000
  Y6 Y 0.12457 0.00404 0.75448 1.00000
  Y7 Y 0.62992 0.87543 0.87948 1.00000
  Y8 Y 0.49540 0.24165 0.62138 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  S1 S 0.87558 0.25189 0.87425 1.00000
  S2 S 0.74811 0.62236 0.62369 1.00000
  S3 S 0.37764 0.00134 0.12575 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.99866 0.12442 0.37631 1.00000
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