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Pr3Sm5Dy3

Alexandria ALEX

Alex-ID: agm005686140 · Space group: P-62m (#189)

Basic Information

Formula
Pr3Sm5Dy3
Alex-ID
agm005686140
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
456.47
ų
Cell a
5.6220
Å
Cell b
9.6826
Å
Cell c
9.6826
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm5Dy3
Pr
3.00 · 27.3%
Sm
5.00 · 45.5%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.7524
eV/atom
Formation energy
0.7487
eV/atom
Corrected total energy
-43.5453
eV
Raw total energy
-43.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0916
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C5_100_spg189

Decomposition

SmDy5 Pr3SmDy4 PrSm4

Computed at

2023-06-23 01:09:02.950301

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: agm005686140).

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 agm005686140
data_agm005686140
_cell_length_a     5.62200
_cell_length_b     9.68264
_cell_length_c     9.68264
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99970
_cell_volume       456.46677
_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 1.00000 0.58900 0.00000 1.00000
  Pr2 Pr 0.00000 1.00000 0.58900 1.00000
  Pr3 Pr 0.00000 0.41100 0.41100 1.00000
  Sm1 Sm 0.50000 0.66667 0.33333 1.00000
  Sm2 Sm 0.50000 0.33333 0.66667 1.00000
  Sm3 Sm 0.50000 0.37746 1.00000 1.00000
  Sm4 Sm 0.50000 0.62254 0.62254 1.00000
  Sm5 Sm 0.50000 0.00000 0.37746 1.00000
  Dy1 Dy 0.50000 0.74532 1.00000 1.00000
  Dy2 Dy 0.50000 0.25468 0.25468 1.00000
  Dy3 Dy 0.50000 0.00000 0.74532 1.00000
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