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Y3ZnS2

Alexandria ALEX

Alex-ID: agm005803118 · Space group: Immm (#71)

Basic Information

Formula
Y3ZnS2
Alex-ID
agm005803118
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.18
ų
Cell a
5.6637
Å
Cell b
7.0329
Å
Cell c
7.7729
Å
α angle
106.04
°
β angle
90.00
°
γ angle
113.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3ZnS2
Y
6.00 · 50.0%
Zn
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-1.6521
eV/atom
Corrected total energy
-77.6694
eV
Raw total energy
-75.0155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Y7ZnS5 Y5ZnS4 YZn2

Computed at

2023-08-25 03:35:57.560586

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: agm005803118).

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 agm005803118
data_agm005803118
_cell_length_a     5.66370
_cell_length_b     7.03295
_cell_length_c     7.77290
_cell_angle_alpha  106.04229
_cell_angle_beta   90.00000
_cell_angle_gamma  113.74428
_cell_volume       270.18186
_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 0.49983 0.00000 0.75000 1.00000
  Y2 Y 0.50017 1.00000 0.25000 1.00000
  Y3 Y 0.82434 0.64906 0.91216 1.00000
  Y4 Y 0.17528 0.35094 0.58784 1.00000
  Y5 Y 0.82472 0.64906 0.41216 1.00000
  Y6 Y 0.17566 0.35094 0.08784 1.00000
  Zn1 Zn 0.00010 1.00000 0.25000 1.00000
  Zn2 Zn 0.99990 0.00000 0.75000 1.00000
  S1 S 0.33523 0.67003 0.41747 1.00000
  S2 S 0.33480 0.67003 0.91747 1.00000
  S3 S 0.66520 0.32997 0.08253 1.00000
  S4 S 0.66477 0.32997 0.58253 1.00000
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