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PrDy5Y2

Alexandria ALEX

Alex-ID: agm012249671 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
PrDy5Y2
Alex-ID
agm012249671
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,029.19
ų
Cell a
7.1800
Å
Cell b
11.5519
Å
Cell c
12.4084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy5Y2
Pr
4.00 · 12.5%
Dy
20.00 · 62.5%
Y
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-162.7738
eV
Raw total energy
-162.7738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
42.4543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2174_spg14

Decomposition

Dy5Y PrDy5 PrY2

Computed at

2025-03-02 05:17:09

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: agm012249671).

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 agm012249671
data_agm012249671
_cell_length_a     7.17998
_cell_length_b     11.55190
_cell_length_c     12.40843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1029.18596
_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 0.00000 0.49993 0.24892 1.00000
  Pr2 Pr 0.00000 0.50007 0.75108 1.00000
  Pr3 Pr 0.00000 0.00007 0.74892 1.00000
  Pr4 Pr 0.00000 0.99993 0.25108 1.00000
  Dy1 Dy 0.25174 0.25011 0.16661 1.00000
  Dy2 Dy 0.25174 0.74989 0.83339 1.00000
  Dy3 Dy 0.74826 0.24989 0.66661 1.00000
  Dy4 Dy 0.74826 0.75011 0.33339 1.00000
  Dy5 Dy 0.74826 0.74989 0.83339 1.00000
  Dy6 Dy 0.74826 0.25011 0.16661 1.00000
  Dy7 Dy 0.25174 0.75011 0.33339 1.00000
  Dy8 Dy 0.25174 0.24989 0.66661 1.00000
  Dy9 Dy 0.00000 0.24925 0.41722 1.00000
  Dy10 Dy 0.00000 0.75075 0.58278 1.00000
  Dy11 Dy 0.00000 0.25075 0.91722 1.00000
  Dy12 Dy 0.00000 0.74925 0.08278 1.00000
  Dy13 Dy 0.50000 0.24923 0.41674 1.00000
  Dy14 Dy 0.50000 0.75077 0.58326 1.00000
  Dy15 Dy 0.50000 0.25077 0.91674 1.00000
  Dy16 Dy 0.50000 0.74923 0.08326 1.00000
  Dy17 Dy 0.25093 0.00000 0.50000 1.00000
  Dy18 Dy 0.74907 0.50000 0.00000 1.00000
  Dy19 Dy 0.74907 0.00000 0.50000 1.00000
  Dy20 Dy 0.25093 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.99979 0.25056 1.00000
  Y2 Y 0.50000 0.00021 0.74944 1.00000
  Y3 Y 0.50000 0.50021 0.75056 1.00000
  Y4 Y 0.50000 0.49979 0.24944 1.00000
  Y5 Y 0.25115 0.00000 0.00000 1.00000
  Y6 Y 0.74885 0.50000 0.50000 1.00000
  Y7 Y 0.74885 0.00000 0.00000 1.00000
  Y8 Y 0.25115 0.50000 0.50000 1.00000
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