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Pr10Dy4Y

Alexandria ALEX

Alex-ID: agm005997764 · Space group: I4/m (#87)

Basic Information

Formula
Pr10Dy4Y
Alex-ID
agm005997764
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
559.96
ų
Cell a
10.9435
Å
Cell b
9.0060
Å
Cell c
9.0060
Å
α angle
68.34
°
β angle
52.59
°
γ angle
52.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr10Dy4Y
Pr
10.00 · 66.7%
Dy
4.00 · 26.7%
Y
1.00 · 6.7%

Energy & Stability

Energy above hull
0.4256
eV/atom
Formation energy
0.4235
eV/atom
Corrected total energy
-66.3650
eV
Raw total energy
-66.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

PrDyY PrDy5 Pr

Computed at

2023-08-08 22:44:14.515678

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: agm005997764).

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 agm005997764
data_agm005997764
_cell_length_a     10.94352
_cell_length_b     9.00603
_cell_length_c     9.00603
_cell_angle_alpha  68.33762
_cell_angle_beta   52.58627
_cell_angle_gamma  52.58627
_cell_volume       559.96326
_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 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.71358 0.34776 0.89276 1.00000
  Pr3 Pr 0.93866 0.10724 0.34776 1.00000
  Pr4 Pr 0.39366 0.89276 0.65224 1.00000
  Pr5 Pr 0.95410 0.65224 0.10724 1.00000
  Pr6 Pr 0.28642 0.65224 0.10724 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.04590 0.34776 0.89276 1.00000
  Pr9 Pr 0.60634 0.10724 0.34776 1.00000
  Pr10 Pr 0.06134 0.89276 0.65224 1.00000
  Dy1 Dy 0.55526 0.66704 0.22243 1.00000
  Dy2 Dy 0.77770 0.77757 0.66704 1.00000
  Dy3 Dy 0.22230 0.22243 0.33296 1.00000
  Dy4 Dy 0.44474 0.33296 0.77757 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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