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Pr4Dy3S8

Alexandria ALEX

Alex-ID: agm003384652 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Dy3S8
Alex-ID
agm003384652
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.65
ų
Cell a
8.0336
Å
Cell b
8.0217
Å
Cell c
8.0217
Å
α angle
89.97
°
β angle
120.09
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3S8
Pr
4.00 · 26.7%
Dy
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-2.3637
eV/atom
Corrected total energy
-101.4216
eV
Raw total energy
-96.1140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Pr6DyS8 Dy5S6 Pr4DyS5

Computed at

2022-03-13 12:26:07.730884

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: agm003384652).

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 agm003384652
data_agm003384652
_cell_length_a     8.03364
_cell_length_b     8.02170
_cell_length_c     8.02170
_cell_angle_alpha  89.97184
_cell_angle_beta   120.08784
_cell_angle_gamma  120.08784
_cell_volume       364.65332
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50922 0.26048 0.26048 1.00000
  S2 S 0.00000 0.74567 0.25433 1.00000
  S3 S 0.01250 0.26010 0.26010 1.00000
  S4 S 0.50000 0.74412 0.25588 1.00000
  S5 S 0.50000 0.25588 0.74412 1.00000
  S6 S 0.98750 0.73990 0.73990 1.00000
  S7 S 0.00000 0.25433 0.74567 1.00000
  S8 S 0.49078 0.73952 0.73952 1.00000
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