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Pr5DyY8

Alexandria ALEX

Alex-ID: agm006100178 · Space group: I-4 (#82)

Basic Information

Formula
Pr5DyY8
Alex-ID
agm006100178
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
481.01
ų
Cell a
8.5571
Å
Cell b
8.5507
Å
Cell c
8.5571
Å
α angle
110.85
°
β angle
106.81
°
γ angle
110.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5DyY8
Pr
5.00 · 35.7%
Dy
1.00 · 7.1%
Y
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
0.2331
eV/atom
Corrected total energy
-76.9639
eV
Raw total energy
-76.9639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
20.1340
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

PrDyY Pr PrY2

Computed at

2023-08-11 08:58:55.252597

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: agm006100178).

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 agm006100178
data_agm006100178
_cell_length_a     8.55711
_cell_length_b     8.55072
_cell_length_c     8.55711
_cell_angle_alpha  110.85235
_cell_angle_beta   106.81186
_cell_angle_gamma  110.81430
_cell_volume       481.01419
_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 0.03116 0.32499 0.13642 1.00000
  Pr2 Pr 0.86376 0.89499 0.18901 1.00000
  Pr3 Pr 0.81143 0.67501 0.70617 1.00000
  Pr4 Pr 0.49997 0.00000 0.49997 1.00000
  Pr5 Pr 0.29402 0.10501 0.96878 1.00000
  Dy1 Dy 0.24982 0.50000 0.74982 1.00000
  Y1 Y 0.16901 0.73842 0.07577 1.00000
  Y2 Y 0.92410 0.09362 0.66309 1.00000
  Y3 Y 0.73061 0.25381 0.33360 1.00000
  Y4 Y 0.66631 0.39707 0.92027 1.00000
  Y5 Y 0.52320 0.60293 0.26924 1.00000
  Y6 Y 0.56947 0.90638 0.83048 1.00000
  Y7 Y 0.33735 0.26158 0.43058 1.00000
  Y8 Y 0.07979 0.74619 0.47679 1.00000
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