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Pr5Dy5Si6

Alexandria ALEX

Alex-ID: agm017056983 · Space group: Cm (#8)

Basic Information

Formula
Pr5Dy5Si6
Alex-ID
agm017056983
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
412.58
ų
Cell a
7.6097
Å
Cell b
7.6097
Å
Cell c
8.9145
Å
α angle
64.97
°
β angle
115.03
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy5Si6
Pr
5.00 · 31.3%
Dy
5.00 · 31.3%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.6117
eV/atom
Corrected total energy
-89.2644
eV
Raw total energy
-89.2644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
13.9991
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A5B5C6_2_spg8

Decomposition

Pr2DySi2 Dy5Si3 Pr

Computed at

2025-03-02 03:26:59

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: agm017056983).

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 agm017056983
data_agm017056983
_cell_length_a     7.60966
_cell_length_b     7.60966
_cell_length_c     8.91453
_cell_angle_alpha  64.97080
_cell_angle_beta   115.02920
_cell_angle_gamma  89.49966
_cell_volume       412.58485
_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 0.82641 0.17359 0.29497 1.00000
  Pr2 Pr 0.03231 0.32187 0.71054 1.00000
  Pr3 Pr 0.67813 0.96769 0.71054 1.00000
  Pr4 Pr 0.53084 0.46916 0.71076 1.00000
  Pr5 Pr 0.18012 0.81988 0.70944 1.00000
  Dy1 Dy 0.00736 0.48993 0.01791 1.00000
  Dy2 Dy 0.51007 0.99264 0.01791 1.00000
  Dy3 Dy 0.96705 0.68310 0.28325 1.00000
  Dy4 Dy 0.31690 0.03295 0.28325 1.00000
  Dy5 Dy 0.46320 0.53680 0.28209 1.00000
  Si1 Si 0.62228 0.61901 0.00812 1.00000
  Si2 Si 0.38099 0.37772 0.00812 1.00000
  Si3 Si 0.12414 0.87586 0.00736 1.00000
  Si4 Si 0.88607 0.11393 0.00617 1.00000
  Si5 Si 0.24392 0.26820 0.47472 1.00000
  Si6 Si 0.73180 0.75608 0.47472 1.00000
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