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Pr2Dy3Y2

Alexandria ALEX

Alex-ID: agm009593265 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy3Y2
Alex-ID
agm009593265
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.80
ų
Cell a
8.0594
Å
Cell b
8.0594
Å
Cell c
8.8315
Å
α angle
68.39
°
β angle
111.61
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy3Y2
Pr
2.00 · 28.6%
Dy
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-36.1675
eV
Raw total energy
-36.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_103_spg12

Decomposition

PrDyY PrDy5 PrY2

Computed at

2025-05-23 23:14:29

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: agm009593265).

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 agm009593265
data_agm009593265
_cell_length_a     8.05940
_cell_length_b     8.05940
_cell_length_c     8.83145
_cell_angle_alpha  68.38754
_cell_angle_beta   111.61246
_cell_angle_gamma  154.24355
_cell_volume       230.79502
_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 0.71336 0.28664 0.14493 1.00000
  Pr2 Pr 0.28664 0.71336 0.85507 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.85744 0.14256 0.57061 1.00000
  Dy3 Dy 0.14256 0.85744 0.42939 1.00000
  Y1 Y 0.43078 0.56922 0.28868 1.00000
  Y2 Y 0.56922 0.43078 0.71132 1.00000
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