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Y2S3

Alexandria ALEX

Alex-ID: agm010167192 · Space group: Pnma (#62)

Basic Information

Formula
Y2S3
Alex-ID
agm010167192
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
435.42
ų
Cell a
3.8957
Å
Cell b
7.3334
Å
Cell c
15.2413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2S3
Y
8.00 · 40.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-2.4634
eV/atom
Corrected total energy
-150.5018
eV
Raw total energy
-142.5403
eV

Electronic Structure

Indirect band gap
0.8091
eV
Direct band gap
0.8192
eV
DOS at Fermi level
-0.0663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_798_spg62

Decomposition

Y2S3

Computed at

2024-04-10 20:55:14.794835

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: agm010167192).

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 agm010167192
data_agm010167192
_cell_length_a     3.89569
_cell_length_b     7.33338
_cell_length_c     15.24130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.42275
_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 0.75000 0.23290 0.04244 1.00000
  Y2 Y 0.25000 0.76710 0.95756 1.00000
  Y3 Y 0.75000 0.73290 0.45756 1.00000
  Y4 Y 0.25000 0.26710 0.54244 1.00000
  Y5 Y 0.25000 0.14091 0.29547 1.00000
  Y6 Y 0.75000 0.85909 0.70453 1.00000
  Y7 Y 0.25000 0.64091 0.20453 1.00000
  Y8 Y 0.75000 0.35909 0.79547 1.00000
  S1 S 0.25000 0.01009 0.10760 1.00000
  S2 S 0.75000 0.98991 0.89240 1.00000
  S3 S 0.25000 0.51009 0.39240 1.00000
  S4 S 0.75000 0.48991 0.60760 1.00000
  S5 S 0.75000 0.34927 0.21807 1.00000
  S6 S 0.25000 0.65073 0.78193 1.00000
  S7 S 0.75000 0.84927 0.28193 1.00000
  S8 S 0.25000 0.15073 0.71807 1.00000
  S9 S 0.25000 0.37753 0.93226 1.00000
  S10 S 0.75000 0.62247 0.06774 1.00000
  S11 S 0.25000 0.87753 0.56774 1.00000
  S12 S 0.75000 0.12247 0.43226 1.00000
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