Navigation

HEAS Data Platform · Materials Science Database

Pr3Dy(YS3)2

Alexandria ALEX

Alex-ID: agm034265216 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy(YS3)2
Alex-ID
agm034265216
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.74
ų
Cell a
8.9497
Å
Cell b
8.9497
Å
Cell c
8.0834
Å
α angle
77.50
°
β angle
102.50
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy(YS3)2
Pr
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.3431
eV/atom
Corrected total energy
-84.7630
eV
Raw total energy
-80.7822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
5.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

Pr3Dy(YS3)2

Computed at

2025-03-13 01:57:28

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: agm034265216).

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 agm034265216
data_agm034265216
_cell_length_a     8.94972
_cell_length_b     8.94972
_cell_length_c     8.08337
_cell_angle_alpha  77.49540
_cell_angle_beta   102.50460
_cell_angle_gamma  154.30291
_cell_volume       273.73576
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83573 0.16427 0.66374 1.00000
  Pr3 Pr 0.16427 0.83573 0.33626 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16830 0.83170 0.83250 1.00000
  Y2 Y 0.83170 0.16830 0.16750 1.00000
  S1 S 0.66566 0.33434 0.07234 1.00000
  S2 S 0.33179 0.66821 0.40239 1.00000
  S3 S 0.33434 0.66566 0.92766 1.00000
  S4 S 0.99390 0.00610 0.23378 1.00000
  S5 S 0.00610 0.99390 0.76622 1.00000
  S6 S 0.66821 0.33179 0.59761 1.00000
Get direct link