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Pr5DyY3

Alexandria ALEX

Alex-ID: agm005957775 · Space group: C2/c (#15)

Basic Information

Formula
Pr5DyY3
Alex-ID
agm005957775
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
642.52
ų
Cell a
6.3435
Å
Cell b
11.1620
Å
Cell c
11.7931
Å
α angle
124.89
°
β angle
90.00
°
γ angle
106.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5DyY3
Pr
10.00 · 55.6%
Dy
2.00 · 11.1%
Y
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
0.2671
eV/atom
Corrected total energy
-91.0169
eV
Raw total energy
-91.0169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
25.9090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_368_spg15

Decomposition

PrDyY Pr PrY2

Computed at

2023-08-01 13:46:50.193153

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: agm005957775).

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 agm005957775
data_agm005957775
_cell_length_a     6.34350
_cell_length_b     11.16204
_cell_length_c     11.79315
_cell_angle_alpha  124.88983
_cell_angle_beta   90.00000
_cell_angle_gamma  106.50836
_cell_volume       642.52376
_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 0.41007 0.00000 0.75000 1.00000
  Pr2 Pr 0.63623 0.64177 0.97570 1.00000
  Pr3 Pr 0.81778 0.27983 0.11836 1.00000
  Pr4 Pr 0.36377 0.35823 0.02430 1.00000
  Pr5 Pr 0.53795 0.72017 0.38164 1.00000
  Pr6 Pr 0.58993 1.00000 0.25000 1.00000
  Pr7 Pr 0.00554 0.64177 0.47570 1.00000
  Pr8 Pr 0.99446 0.35823 0.52430 1.00000
  Pr9 Pr 0.46205 0.27983 0.61836 1.00000
  Pr10 Pr 0.18222 0.72017 0.88164 1.00000
  Dy1 Dy 0.89720 0.00000 0.75000 1.00000
  Dy2 Dy 0.10280 1.00000 0.25000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.40159 0.34994 0.32395 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.59841 0.65006 0.67605 1.00000
  Y5 Y 0.94835 0.34994 0.82395 1.00000
  Y6 Y 0.05165 0.65006 0.17605 1.00000
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