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Pr5SmDy12

Alexandria ALEX

Alex-ID: agm065409824 · Space group: C2/m (#12)

Basic Information

Formula
Pr5SmDy12
Alex-ID
agm065409824
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
590.38
ų
Cell a
6.2477
Å
Cell b
6.2477
Å
Cell c
17.5839
Å
α angle
86.62
°
β angle
93.38
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmDy12
Pr
5.00 · 27.8%
Sm
1.00 · 5.6%
Dy
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-83.7433
eV
Raw total energy
-83.7433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
21.6050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_18_spg12

Decomposition

Pr3SmDy4 Pr PrDy5

Computed at

2025-04-01 18:08:41

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: agm065409824).

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 agm065409824
data_agm065409824
_cell_length_a     6.24767
_cell_length_b     6.24767
_cell_length_c     17.58390
_cell_angle_alpha  86.61559
_cell_angle_beta   93.38441
_cell_angle_gamma  60.02287
_cell_volume       590.38482
_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 0.16688 0.16688 0.50000 1.00000
  Pr3 Pr 0.83312 0.83312 0.50000 1.00000
  Pr4 Pr 0.66666 0.66666 0.00000 1.00000
  Pr5 Pr 0.33334 0.33334 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.10979 0.89021 0.32990 1.00000
  Dy2 Dy 0.89021 0.10979 0.67010 1.00000
  Dy3 Dy 0.27667 0.72333 0.83265 1.00000
  Dy4 Dy 0.72333 0.27667 0.16735 1.00000
  Dy5 Dy 0.94413 0.38846 0.83268 1.00000
  Dy6 Dy 0.38846 0.94413 0.16732 1.00000
  Dy7 Dy 0.61154 0.05587 0.83268 1.00000
  Dy8 Dy 0.05587 0.61154 0.16732 1.00000
  Dy9 Dy 0.22363 0.44303 0.67020 1.00000
  Dy10 Dy 0.55697 0.77637 0.67020 1.00000
  Dy11 Dy 0.44303 0.22363 0.32980 1.00000
  Dy12 Dy 0.77637 0.55697 0.32980 1.00000
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