Navigation

HEAS Data Platform · Materials Science Database

PrDy3Y

Alexandria ALEX

Alex-ID: agm003705348 · Space group: Cmcm (#63)

Basic Information

Formula
PrDy3Y
Alex-ID
agm003705348
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.55
ų
Cell a
3.6482
Å
Cell b
8.6205
Å
Cell c
11.6321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3Y
Pr
2.00 · 20.0%
Dy
6.00 · 60.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3386
eV/atom
Formation energy
0.3338
eV/atom
Corrected total energy
-46.7789
eV
Raw total energy
-46.7789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
17.7962
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC3_4958_spg63

Decomposition

Dy5Y PrDy5 PrY2

Computed at

2022-04-18 04:06:11.127218

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: agm003705348).

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 agm003705348
data_agm003705348
_cell_length_a     3.64825
_cell_length_b     8.62050
_cell_length_c     11.63212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.20899
_cell_volume       357.55289
_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 0.30781 0.11548 0.25000 1.00000
  Pr2 Pr 0.69219 0.88452 0.75000 1.00000
  Dy1 Dy 0.84588 0.19147 0.99803 1.00000
  Dy2 Dy 0.15412 0.80853 0.00197 1.00000
  Dy3 Dy 0.84588 0.19147 0.50197 1.00000
  Dy4 Dy 0.15412 0.80853 0.49803 1.00000
  Dy5 Dy 0.64604 0.79221 0.25000 1.00000
  Dy6 Dy 0.35396 0.20779 0.75000 1.00000
  Y1 Y 0.98183 0.46379 0.25000 1.00000
  Y2 Y 0.01817 0.53621 0.75000 1.00000
Get direct link