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YS9

Alexandria ALEX

Alex-ID: agm083213068 · Space group: P1 (#1)

Basic Information

Formula
YS9
Alex-ID
agm083213068
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
535.75
ų
Cell a
8.1510
Å
Cell b
8.1443
Å
Cell c
8.1403
Å
α angle
95.58
°
β angle
93.28
°
γ angle
93.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YS9
Y
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.8830
eV/atom
Corrected total energy
-104.8810
eV
Raw total energy
-92.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0541
eV
DOS at Fermi level
6.4067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_230_spg1

Decomposition

YS13 YS8

Computed at

2025-03-08 20:53:09

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: agm083213068).

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 agm083213068
data_agm083213068
_cell_length_a     8.15097
_cell_length_b     8.14431
_cell_length_c     8.14026
_cell_angle_alpha  95.57803
_cell_angle_beta   93.28321
_cell_angle_gamma  93.46801
_cell_volume       535.75403
_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 0.04970 0.98379 0.96976 1.00000
  Y2 Y 0.45291 0.52647 0.52185 1.00000
  S1 S 0.75121 0.24337 0.25549 1.00000
  S2 S 0.25366 0.77239 0.72720 1.00000
  S3 S 0.22198 0.26600 0.79309 1.00000
  S4 S 0.77364 0.73101 0.26385 1.00000
  S5 S 0.27706 0.72583 0.23216 1.00000
  S6 S 0.72426 0.23170 0.76384 1.00000
  S7 S 0.32003 0.21628 0.57107 1.00000
  S8 S 0.64707 0.81347 0.45526 1.00000
  S9 S 0.16507 0.53071 0.32534 1.00000
  S10 S 0.76479 0.42191 0.63071 1.00000
  S11 S 0.55983 0.37630 0.20511 1.00000
  S12 S 0.46083 0.67813 0.82668 1.00000
  S13 S 0.04321 0.67738 0.82000 1.00000
  S14 S 0.93692 0.29714 0.11543 1.00000
  S15 S 0.73860 0.86623 0.07449 1.00000
  S16 S 0.34660 0.16699 0.97690 1.00000
  S17 S 0.84910 0.03910 0.68300 1.00000
  S18 S 0.16353 0.93579 0.28877 1.00000
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