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Y5Se2S5

Alexandria ALEX

Alex-ID: agm005646846 · Space group: C2/m (#12)

Basic Information

Formula
Y5Se2S5
Alex-ID
agm005646846
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.43
ų
Cell a
3.8356
Å
Cell b
6.7882
Å
Cell c
11.8779
Å
α angle
102.96
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Se2S5
Y
5.00 · 41.7%
Se
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-2.2791
eV/atom
Corrected total energy
-87.2831
eV
Raw total energy
-83.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Y3S4 Y2Se3 Y2S3

Computed at

2023-06-19 07:33:33.534470

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: agm005646846).

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 agm005646846
data_agm005646846
_cell_length_a     3.83556
_cell_length_b     6.78818
_cell_length_c     11.87788
_cell_angle_alpha  102.96308
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41053
_cell_volume       288.43441
_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 0.11474 0.22948 0.42920 1.00000
  Y2 Y 0.70986 0.41971 0.81602 1.00000
  Y3 Y 0.29014 0.58029 0.18398 1.00000
  Y4 Y 0.88526 0.77052 0.57080 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.04179 0.08357 0.78070 1.00000
  Se2 Se 0.95821 0.91643 0.21930 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.65731 0.31463 0.05011 1.00000
  S3 S 0.73801 0.47603 0.35319 1.00000
  S4 S 0.26199 0.52397 0.64681 1.00000
  S5 S 0.34269 0.68537 0.94989 1.00000
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