Navigation

HEAS Data Platform · Materials Science Database

Pr5Dy3Y

Alexandria ALEX

Alex-ID: agm005957787 · Space group: C2/c (#15)

Basic Information

Formula
Pr5Dy3Y
Alex-ID
agm005957787
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
626.28
ų
Cell a
6.8249
Å
Cell b
12.2651
Å
Cell c
11.7636
Å
α angle
136.04
°
β angle
90.00
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy3Y
Pr
10.00 · 55.6%
Dy
6.00 · 33.3%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
0.1726
eV/atom
Corrected total energy
-85.2812
eV
Raw total energy
-85.2812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_372_spg15

Decomposition

PrDyY PrDy5 Pr

Computed at

2023-08-06 03:54:57.847902

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: agm005957787).

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 agm005957787
data_agm005957787
_cell_length_a     6.82492
_cell_length_b     12.26507
_cell_length_c     11.76362
_cell_angle_alpha  136.03655
_cell_angle_beta   90.00000
_cell_angle_gamma  106.15434
_cell_volume       626.28119
_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 0.30973 0.00000 0.75000 1.00000
  Pr2 Pr 0.74201 0.65588 0.99870 1.00000
  Pr3 Pr 0.61194 0.22085 0.16913 1.00000
  Pr4 Pr 0.25799 0.34412 0.00130 1.00000
  Pr5 Pr 0.39108 0.77915 0.33087 1.00000
  Pr6 Pr 0.69027 0.00000 0.25000 1.00000
  Pr7 Pr 0.91387 0.65588 0.49870 1.00000
  Pr8 Pr 0.08613 0.34412 0.50130 1.00000
  Pr9 Pr 0.60892 0.22085 0.66913 1.00000
  Pr10 Pr 0.38806 0.77915 0.83087 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.35586 0.52110 0.39571 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.64414 0.47890 0.60429 1.00000
  Dy5 Dy 0.16524 0.52110 0.89571 1.00000
  Dy6 Dy 0.83476 0.47890 0.10429 1.00000
  Y1 Y 0.75906 0.00000 0.75000 1.00000
  Y2 Y 0.24094 0.00000 0.25000 1.00000
Get direct link