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Pr(Dy3Y2)2

Alexandria ALEX

Alex-ID: agm003662920 · Space group: I-42m (#121)

Basic Information

Formula
Pr(Dy3Y2)2
Alex-ID
agm003662920
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
382.65
ų
Cell a
7.5734
Å
Cell b
7.5734
Å
Cell c
8.5549
Å
α angle
116.27
°
β angle
116.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Dy3Y2)2
Pr
1.00 · 9.1%
Dy
6.00 · 54.5%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4533
eV/atom
Formation energy
0.4492
eV/atom
Corrected total energy
-53.3179
eV
Raw total energy
-53.3179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Dy5Y Pr2DyY6 PrY2

Computed at

2022-04-08 13:51:14.873597

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: agm003662920).

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 agm003662920
data_agm003662920
_cell_length_a     7.57343
_cell_length_b     7.57343
_cell_length_c     8.55490
_cell_angle_alpha  116.27227
_cell_angle_beta   116.27227
_cell_angle_gamma  90.00000
_cell_volume       382.65167
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.92034 0.44751 0.36786 1.00000
  Dy2 Dy 0.44751 0.92034 0.36786 1.00000
  Dy3 Dy 0.55249 0.55249 0.63214 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.07966 0.07966 0.63214 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.08563 0.75401 0.83964 1.00000
  Y2 Y 0.91437 0.91437 0.16036 1.00000
  Y3 Y 0.75401 0.08563 0.83964 1.00000
  Y4 Y 0.24599 0.24599 0.16036 1.00000
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