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Cs3Dy(YS3)2

Alexandria ALEX

Alex-ID: agm034395328 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Dy(YS3)2
Alex-ID
agm034395328
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.79
ų
Cell a
10.2182
Å
Cell b
10.2182
Å
Cell c
9.3564
Å
α angle
67.34
°
β angle
67.34
°
γ angle
23.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Dy(YS3)2
Cs
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.1675
eV/atom
Corrected total energy
-70.8742
eV
Raw total energy
-66.8934
eV

Electronic Structure

Indirect band gap
2.1514
eV
Direct band gap
2.3101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

CsDyS2 CsYS2

Computed at

2024-11-01 09:11:09.027565

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: agm034395328).

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 agm034395328
data_agm034395328
_cell_length_a     10.21824
_cell_length_b     10.21824
_cell_length_c     9.35636
_cell_angle_alpha  67.34162
_cell_angle_beta   67.34162
_cell_angle_gamma  23.19637
_cell_volume       353.78820
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.83323 0.83323 0.83315 1.00000
  Cs3 Cs 0.16677 0.16677 0.16685 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83340 0.83340 0.33314 1.00000
  Y2 Y 0.16660 0.16660 0.66686 1.00000
  S1 S 0.34867 0.34867 0.12077 1.00000
  S2 S 0.68178 0.68178 0.45452 1.00000
  S3 S 0.65133 0.65133 0.87923 1.00000
  S4 S 0.01501 0.01501 0.78831 1.00000
  S5 S 0.98499 0.98499 0.21169 1.00000
  S6 S 0.31822 0.31822 0.54548 1.00000
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