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Dy(PbS3)2

Alexandria ALEX

Alex-ID: agm097465142 · Space group: P1 (#1)

Basic Information

Formula
Dy(PbS3)2
Alex-ID
agm097465142
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.51
ų
Cell a
5.6115
Å
Cell b
5.1174
Å
Cell c
9.0563
Å
α angle
109.89
°
β angle
72.19
°
γ angle
90.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PbS3)2
Dy
1.00 · 11.1%
Pb
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-1.0946
eV/atom
Corrected total energy
-46.6364
eV
Raw total energy
-42.6556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3782_spg44

Decomposition

Dy10S19 PbS13 PbS

Computed at

2025-04-07 07:44:44

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: agm097465142).

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 agm097465142
data_agm097465142
_cell_length_a     5.61154
_cell_length_b     5.11739
_cell_length_c     9.05630
_cell_angle_alpha  109.88998
_cell_angle_beta   72.18761
_cell_angle_gamma  90.52051
_cell_volume       231.51415
_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 0.47075 0.37795 0.19433 1.00000
  Pb1 Pb 0.09512 0.80169 0.02454 1.00000
  Pb2 Pb 0.90575 0.16659 0.52657 1.00000
  S1 S 0.69277 0.50286 0.89163 1.00000
  S2 S 0.27611 0.53315 0.55346 1.00000
  S3 S 0.95553 0.37044 0.20225 1.00000
  S4 S 0.13988 0.93753 0.69944 1.00000
  S5 S 0.36617 0.92825 0.28320 1.00000
  S6 S 0.59792 0.88154 0.87458 1.00000
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