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Pr5Dy3Er

Alexandria ALEX

Alex-ID: agm005961722 · Space group: C2/c (#15)

Basic Information

Formula
Pr5Dy3Er
Alex-ID
agm005961722
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
643.80
ų
Cell a
6.5212
Å
Cell b
11.7517
Å
Cell c
11.6092
Å
α angle
129.20
°
β angle
90.00
°
γ angle
106.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy3Er
Pr
10.00 · 55.6%
Dy
6.00 · 33.3%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2688
eV/atom
Formation energy
0.2668
eV/atom
Corrected total energy
-79.7855
eV
Raw total energy
-79.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
27.4522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2023-08-01 10:53:46.689167

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: agm005961722).

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 agm005961722
data_agm005961722
_cell_length_a     6.52124
_cell_length_b     11.75168
_cell_length_c     11.60921
_cell_angle_alpha  129.19509
_cell_angle_beta   90.00000
_cell_angle_gamma  106.10868
_cell_volume       643.79702
_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 0.39834 0.00000 0.75000 1.00000
  Pr2 Pr 0.65116 0.65291 0.01147 1.00000
  Pr3 Pr 0.85265 0.32527 0.11548 1.00000
  Pr4 Pr 0.34884 0.34709 0.98853 1.00000
  Pr5 Pr 0.52738 0.67473 0.38452 1.00000
  Pr6 Pr 0.60166 1.00000 0.25000 1.00000
  Pr7 Pr 0.00175 0.65291 0.51147 1.00000
  Pr8 Pr 0.99825 0.34709 0.48853 1.00000
  Pr9 Pr 0.47262 0.32527 0.61548 1.00000
  Pr10 Pr 0.14735 0.67473 0.88452 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.45091 0.32031 0.30726 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.54909 0.67969 0.69274 1.00000
  Dy5 Dy 0.86940 0.32031 0.80726 1.00000
  Dy6 Dy 0.13060 0.67969 0.19274 1.00000
  Er1 Er 0.87701 1.00000 0.75000 1.00000
  Er2 Er 0.12299 0.00000 0.25000 1.00000
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