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Y(S3Cl)2

Alexandria ALEX

Alex-ID: agm005673082 · Space group: P-1 (#2)

Basic Information

Formula
Y(S3Cl)2
Alex-ID
agm005673082
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.66
ų
Cell a
4.0778
Å
Cell b
8.0877
Å
Cell c
9.1173
Å
α angle
113.70
°
β angle
93.22
°
γ angle
90.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(S3Cl)2
Y
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-1.2256
eV/atom
Corrected total energy
-44.7658
eV
Raw total energy
-40.7850
eV

Electronic Structure

Indirect band gap
0.0600
eV
Direct band gap
0.4649
eV
DOS at Fermi level
1.4282
Total magnetisation
0.9804
μB

Additional Information

Prototype ID

AB2C6_3188_spg12

Decomposition

YS18 YCl3

Computed at

2023-07-09 16:49:31.144330

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: agm005673082).

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 agm005673082
data_agm005673082
_cell_length_a     4.07779
_cell_length_b     8.08771
_cell_length_c     9.11726
_cell_angle_alpha  113.70162
_cell_angle_beta   93.21975
_cell_angle_gamma  90.86968
_cell_volume       274.65527
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.89115 0.50597 0.28158 1.00000
  S2 S 0.10885 0.49403 0.71842 1.00000
  S3 S 0.88270 0.71560 0.70208 1.00000
  S4 S 0.89834 0.27688 0.54468 1.00000
  S5 S 0.10166 0.72312 0.45532 1.00000
  S6 S 0.11730 0.28440 0.29792 1.00000
  Cl1 Cl 0.50269 0.85310 0.09858 1.00000
  Cl2 Cl 0.49731 0.14690 0.90142 1.00000
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