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Pr5Dy

Alexandria ALEX

Alex-ID: agm010191652 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr5Dy
Alex-ID
agm010191652
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
212.79
ų
Cell a
3.6872
Å
Cell b
3.6872
Å
Cell c
18.0731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy
Pr
5.00 · 83.3%
Dy
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0191
eV/atom
Corrected total energy
-28.4090
eV
Raw total energy
-28.4090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.4293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_345_spg187

Decomposition

PrDy5 Pr

Computed at

2024-04-23 18:42:04.846595

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: agm010191652).

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 agm010191652
data_agm010191652
_cell_length_a     3.68716
_cell_length_b     3.68716
_cell_length_c     18.07311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.78853
_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 0.66667 0.33333 0.83798 1.00000
  Pr2 Pr 0.33333 0.66667 0.66841 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.66667 0.33333 0.33159 1.00000
  Pr5 Pr 0.33333 0.66667 0.16202 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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