Navigation

HEAS Data Platform · Materials Science Database

Dy6Si2SeS3

Alexandria ALEX

Alex-ID: agm004598488 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Si2SeS3
Alex-ID
agm004598488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.27
ų
Cell a
4.0215
Å
Cell b
8.0543
Å
Cell c
8.9747
Å
α angle
102.46
°
β angle
102.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Si2SeS3
Dy
6.00 · 50.0%
Si
2.00 · 16.7%
Se
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-1.7473
eV/atom
Corrected total energy
-75.3094
eV
Raw total energy
-73.3191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0988
eV
DOS at Fermi level
4.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy4SiS3 Dy3SiSe2 DySi

Computed at

2022-06-29 16:51:01.882002

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: agm004598488).

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 agm004598488
data_agm004598488
_cell_length_a     4.02153
_cell_length_b     8.05429
_cell_length_c     8.97469
_cell_angle_alpha  102.46099
_cell_angle_beta   102.94694
_cell_angle_gamma  90.00000
_cell_volume       276.27429
_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 0.32999 0.90808 0.65997 1.00000
  Dy2 Dy 0.66706 0.58278 0.33412 1.00000
  Dy3 Dy 0.67001 0.09192 0.34003 1.00000
  Dy4 Dy 0.00355 0.26260 0.00710 1.00000
  Dy5 Dy 0.99645 0.73740 0.99290 1.00000
  Dy6 Dy 0.33294 0.41722 0.66588 1.00000
  Si1 Si 0.83341 0.66662 0.66683 1.00000
  Si2 Si 0.16659 0.33338 0.33317 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83598 0.16398 0.67196 1.00000
  S3 S 0.16402 0.83602 0.32804 1.00000
Get direct link