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Pr4Dy10Y

Alexandria ALEX

Alex-ID: agm005997770 · Space group: I4/m (#87)

Basic Information

Formula
Pr4Dy10Y
Alex-ID
agm005997770
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
584.99
ų
Cell a
7.7744
Å
Cell b
9.5056
Å
Cell c
9.5056
Å
α angle
80.37
°
β angle
65.86
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy10Y
Pr
4.00 · 26.7%
Dy
10.00 · 66.7%
Y
1.00 · 6.7%

Energy & Stability

Energy above hull
0.7729
eV/atom
Formation energy
0.7693
eV/atom
Corrected total energy
-60.0974
eV
Raw total energy
-60.0974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8764
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

PrDyY PrDy5 Pr

Computed at

2023-08-08 20:02:33.547175

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: agm005997770).

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 agm005997770
data_agm005997770
_cell_length_a     7.77439
_cell_length_b     9.50561
_cell_length_c     9.50561
_cell_angle_alpha  80.37321
_cell_angle_beta   65.86191
_cell_angle_gamma  65.86191
_cell_volume       584.99414
_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 0.39903 0.80205 0.39990 1.00000
  Pr2 Pr 0.79893 0.60010 0.80205 1.00000
  Pr3 Pr 0.20107 0.39990 0.19795 1.00000
  Pr4 Pr 0.60097 0.19795 0.60010 1.00000
  Dy1 Dy 0.25000 0.50000 0.50000 1.00000
  Dy2 Dy 0.65307 0.29771 0.89946 1.00000
  Dy3 Dy 0.04922 0.10054 0.29771 1.00000
  Dy4 Dy 0.44747 0.89946 0.70229 1.00000
  Dy5 Dy 0.85024 0.70229 0.10054 1.00000
  Dy6 Dy 0.34693 0.70229 0.10054 1.00000
  Dy7 Dy 0.75000 0.50000 0.50000 1.00000
  Dy8 Dy 0.14976 0.29771 0.89946 1.00000
  Dy9 Dy 0.55253 0.10054 0.29771 1.00000
  Dy10 Dy 0.95078 0.89946 0.70229 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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