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Pr2DyS6

Alexandria ALEX

Alex-ID: agm097668366 · Space group: P1 (#1)

Basic Information

Formula
Pr2DyS6
Alex-ID
agm097668366
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.60
ų
Cell a
5.1692
Å
Cell b
5.3653
Å
Cell c
8.6898
Å
α angle
88.88
°
β angle
85.19
°
γ angle
98.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyS6
Pr
2.00 · 22.2%
Dy
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1972
eV/atom
Formation energy
-1.9816
eV/atom
Corrected total energy
-56.7711
eV
Raw total energy
-52.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4039_spg12

Decomposition

Dy10S19 PrS18 PrS2

Computed at

2025-04-07 06:51:36

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: agm097668366).

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 agm097668366
data_agm097668366
_cell_length_a     5.16925
_cell_length_b     5.36530
_cell_length_c     8.68980
_cell_angle_alpha  88.87736
_cell_angle_beta   85.18625
_cell_angle_gamma  98.16118
_cell_volume       237.60444
_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
  Pr1 Pr 0.92500 0.97197 0.00745 1.00000
  Pr2 Pr 0.39682 0.88413 0.59808 1.00000
  Dy1 Dy 0.48147 0.41029 0.22767 1.00000
  S1 S 0.50845 0.62561 0.88273 1.00000
  S2 S 0.28726 0.36635 0.51392 1.00000
  S3 S 0.01455 0.47542 0.11655 1.00000
  S4 S 0.83604 0.71016 0.72112 1.00000
  S5 S 0.58207 0.91685 0.28208 1.00000
  S6 S 0.46834 0.13921 0.90040 1.00000
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