Navigation

HEAS Data Platform · Materials Science Database

Pr5(SmDy)3

Alexandria ALEX

Alex-ID: agm008323398 · Space group: P1 (#1)

Basic Information

Formula
Pr5(SmDy)3
Alex-ID
agm008323398
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.31
ų
Cell a
6.2944
Å
Cell b
8.1515
Å
Cell c
8.1581
Å
α angle
107.39
°
β angle
97.39
°
γ angle
104.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(SmDy)3
Pr
5.00 · 45.5%
Sm
3.00 · 27.3%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-51.6812
eV
Raw total energy
-51.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_74_spg8

Decomposition

Pr3SmDy4 PrSm4 Pr

Computed at

2024-05-10 13:24:47.850627

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: agm008323398).

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 agm008323398
data_agm008323398
_cell_length_a     6.29441
_cell_length_b     8.15153
_cell_length_c     8.15815
_cell_angle_alpha  107.39180
_cell_angle_beta   97.38633
_cell_angle_gamma  104.90373
_cell_volume       376.31227
_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 0.18151 0.18257 0.63526 1.00000
  Pr2 Pr 0.81884 0.72707 0.36159 1.00000
  Pr3 Pr 0.54639 0.63571 0.91052 1.00000
  Pr4 Pr 0.27187 0.54409 0.45262 1.00000
  Pr5 Pr 0.63623 0.00202 0.72839 1.00000
  Sm1 Sm 0.45461 0.27179 0.09196 1.00000
  Sm2 Sm 0.09047 0.81684 0.82093 1.00000
  Sm3 Sm 0.90846 0.09200 0.18269 1.00000
  Dy1 Dy 0.00045 0.45475 0.00010 1.00000
  Dy2 Dy 0.36370 0.91033 0.27077 1.00000
  Dy3 Dy 0.72747 0.36283 0.54518 1.00000
Get direct link