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PrDy4Y

Alexandria ALEX

Alex-ID: agm003734652 · Space group: C2/c (#15)

Basic Information

Formula
PrDy4Y
Alex-ID
agm003734652
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
390.79
ų
Cell a
6.3945
Å
Cell b
7.1906
Å
Cell c
9.6758
Å
α angle
108.41
°
β angle
105.53
°
γ angle
99.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy4Y
Pr
2.00 · 16.7%
Dy
8.00 · 66.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0819
eV/atom
Corrected total energy
-58.3414
eV
Raw total energy
-58.3414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
15.7336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2002_spg15

Decomposition

Dy5Y PrDy5 PrY2

Computed at

2022-04-19 10:35:49.876086

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: agm003734652).

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 agm003734652
data_agm003734652
_cell_length_a     6.39448
_cell_length_b     7.19065
_cell_length_c     9.67582
_cell_angle_alpha  108.41293
_cell_angle_beta   105.53247
_cell_angle_gamma  99.70701
_cell_volume       390.79471
_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 0.30510 0.05510 0.11020 1.00000
  Pr2 Pr 0.69490 0.94490 0.88980 1.00000
  Dy1 Dy 0.12906 0.15467 0.78235 1.00000
  Dy2 Dy 0.73660 0.67855 0.51955 1.00000
  Dy3 Dy 0.15329 0.62768 0.78235 1.00000
  Dy4 Dy 0.28294 0.84099 0.51955 1.00000
  Dy5 Dy 0.71706 0.15901 0.48045 1.00000
  Dy6 Dy 0.84671 0.37232 0.21765 1.00000
  Dy7 Dy 0.26340 0.32145 0.48045 1.00000
  Dy8 Dy 0.87094 0.84533 0.21765 1.00000
  Y1 Y 0.32649 0.57649 0.15299 1.00000
  Y2 Y 0.67351 0.42351 0.84701 1.00000
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