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Dy4Y3S8

Alexandria ALEX

Alex-ID: agm045979919 · Space group: R-3m (#166)

Basic Information

Formula
Dy4Y3S8
Alex-ID
agm045979919
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
336.41
ų
Cell a
7.8074
Å
Cell b
7.8074
Å
Cell c
7.8074
Å
α angle
59.99
°
β angle
59.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y3S8
Dy
4.00 · 26.7%
Y
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-2.4069
eV/atom
Corrected total energy
-106.9271
eV
Raw total energy
-101.6194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_143_spg166

Decomposition

Dy2(YS2)3 Dy4YS5 Dy5S6

Computed at

2025-02-03 07:56:46

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: agm045979919).

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 agm045979919
data_agm045979919
_cell_length_a     7.80740
_cell_length_b     7.80740
_cell_length_c     7.80740
_cell_angle_alpha  59.98663
_cell_angle_beta   59.98663
_cell_angle_gamma  59.98663
_cell_volume       336.41308
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  S1 S 0.25036 0.25036 0.25036 1.00000
  S2 S 0.74964 0.74964 0.74964 1.00000
  S3 S 0.74946 0.74946 0.25133 1.00000
  S4 S 0.25054 0.25054 0.74867 1.00000
  S5 S 0.25133 0.74946 0.74946 1.00000
  S6 S 0.74867 0.25054 0.25054 1.00000
  S7 S 0.74946 0.25133 0.74946 1.00000
  S8 S 0.25054 0.74867 0.25054 1.00000
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