Navigation

HEAS Data Platform · Materials Science Database

Pr5Dy8Y

Alexandria ALEX

Alex-ID: agm006114826 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Dy8Y
Alex-ID
agm006114826
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
466.81
ų
Cell a
3.5696
Å
Cell b
16.9994
Å
Cell c
8.9194
Å
α angle
62.30
°
β angle
101.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy8Y
Pr
5.00 · 35.7%
Dy
8.00 · 57.1%
Y
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-66.4840
eV
Raw total energy
-66.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
21.1550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_168_spg12

Decomposition

PrDyY PrDy5 Pr

Computed at

2023-08-11 14:08:41.177918

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: agm006114826).

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 agm006114826
data_agm006114826
_cell_length_a     3.56958
_cell_length_b     16.99935
_cell_length_c     8.91936
_cell_angle_alpha  62.30103
_cell_angle_beta   101.54297
_cell_angle_gamma  90.00000
_cell_volume       466.80925
_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 0.28647 0.64366 0.57294 1.00000
  Pr2 Pr 0.71353 0.35637 0.42707 1.00000
  Pr3 Pr 0.35576 0.93974 0.71153 1.00000
  Pr4 Pr 0.64427 0.06022 0.28855 1.00000
  Pr5 Pr 0.00000 0.00003 0.00000 1.00000
  Dy1 Dy 0.07730 0.27891 0.15459 1.00000
  Dy2 Dy 0.92271 0.72104 0.84542 1.00000
  Dy3 Dy 0.14656 0.55948 0.29313 1.00000
  Dy4 Dy 0.85340 0.44052 0.70679 1.00000
  Dy5 Dy 0.21695 0.85343 0.43389 1.00000
  Dy6 Dy 0.78307 0.14657 0.56614 1.00000
  Dy7 Dy 0.58177 0.77586 0.16353 1.00000
  Dy8 Dy 0.41820 0.22418 0.83640 1.00000
  Y1 Y 0.50001 0.49999 0.00001 1.00000
Get direct link