Navigation

HEAS Data Platform · Materials Science Database

YbDyS3

Alexandria ALEX

Alex-ID: agm005251573 · Space group: Pnma (#62)

Basic Information

Formula
YbDyS3
Alex-ID
agm005251573
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
434.79
ų
Cell a
3.8986
Å
Cell b
10.4836
Å
Cell c
10.6381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbDyS3
Yb
4.00 · 20.0%
Dy
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-2.2222
eV/atom
Corrected total energy
-118.4932
eV
Raw total energy
-110.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
52.1055
Total magnetisation
2.2093
μB

Additional Information

Prototype ID

ABC3_8943_spg62

Decomposition

YbS2 Dy2S3 YbS

Computed at

2023-05-08 15:00:13.005850

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: agm005251573).

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 agm005251573
data_agm005251573
_cell_length_a     3.89860
_cell_length_b     10.48357
_cell_length_c     10.63811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.79278
_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
  Yb1 Yb 0.75000 0.49667 0.68525 1.00000
  Yb2 Yb 0.75000 0.00333 0.18525 1.00000
  Yb3 Yb 0.25000 0.50333 0.31475 1.00000
  Yb4 Yb 0.25000 0.99667 0.81475 1.00000
  Dy1 Dy 0.25000 0.18428 0.49104 1.00000
  Dy2 Dy 0.25000 0.31572 0.99104 1.00000
  Dy3 Dy 0.75000 0.81572 0.50896 1.00000
  Dy4 Dy 0.75000 0.68428 0.00896 1.00000
  S1 S 0.25000 0.30414 0.72828 1.00000
  S2 S 0.25000 0.19586 0.22828 1.00000
  S3 S 0.75000 0.69586 0.27172 1.00000
  S4 S 0.75000 0.80414 0.77172 1.00000
  S5 S 0.75000 0.05825 0.62100 1.00000
  S6 S 0.75000 0.44175 0.12100 1.00000
  S7 S 0.25000 0.94175 0.37900 1.00000
  S8 S 0.25000 0.55825 0.87900 1.00000
  S9 S 0.25000 0.63266 0.54787 1.00000
  S10 S 0.25000 0.86734 0.04787 1.00000
  S11 S 0.75000 0.36734 0.45213 1.00000
  S12 S 0.75000 0.13266 0.95213 1.00000
Get direct link