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Dy8Se5S3

Alexandria ALEX

Alex-ID: agm009446916 · Space group: R-3m (#166)

Basic Information

Formula
Dy8Se5S3
Alex-ID
agm009446916
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
366.85
ų
Cell a
8.0451
Å
Cell b
8.0451
Å
Cell c
8.0451
Å
α angle
59.84
°
β angle
59.84
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Se5S3
Dy
8.00 · 50.0%
Se
5.00 · 31.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-1.9705
eV/atom
Corrected total energy
-98.1928
eV
Raw total energy
-96.2024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Dy2SeS DySe

Computed at

2024-05-05 19:13:03.359144

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: agm009446916).

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 agm009446916
data_agm009446916
_cell_length_a     8.04514
_cell_length_b     8.04514
_cell_length_c     8.04514
_cell_angle_alpha  59.83827
_cell_angle_beta   59.83827
_cell_angle_gamma  59.83827
_cell_volume       366.85075
_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 0.76999 0.25091 0.25091 1.00000
  Dy2 Dy 0.25091 0.76999 0.25091 1.00000
  Dy3 Dy 0.25091 0.25091 0.76999 1.00000
  Dy4 Dy 0.75915 0.75915 0.75915 1.00000
  Dy5 Dy 0.23001 0.74909 0.74909 1.00000
  Dy6 Dy 0.74909 0.23001 0.74909 1.00000
  Dy7 Dy 0.74909 0.74909 0.23001 1.00000
  Dy8 Dy 0.24085 0.24085 0.24085 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
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