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Pr2Dy2Y5

Alexandria ALEX

Alex-ID: agm009902889 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy2Y5
Alex-ID
agm009902889
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.09
ų
Cell a
8.0342
Å
Cell b
8.0342
Å
Cell c
10.8103
Å
α angle
77.09
°
β angle
77.09
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2Y5
Pr
2.00 · 22.2%
Dy
2.00 · 22.2%
Y
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0157
eV/atom
Corrected total energy
-50.9497
eV
Raw total energy
-50.9497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1635
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_312_spg12

Decomposition

Dy5Y Pr2DyY6 PrY2

Computed at

2024-05-10 21:07:21.741735

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: agm009902889).

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 agm009902889
data_agm009902889
_cell_length_a     8.03418
_cell_length_b     8.03418
_cell_length_c     10.81029
_cell_angle_alpha  77.08996
_cell_angle_beta   77.08996
_cell_angle_gamma  25.84455
_cell_volume       296.08560
_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 0.00044 0.00044 0.32954 1.00000
  Pr2 Pr 0.99956 0.99956 0.67046 1.00000
  Dy1 Dy 0.66807 0.66807 0.10850 1.00000
  Dy2 Dy 0.33193 0.33193 0.89150 1.00000
  Y1 Y 0.33218 0.33218 0.22091 1.00000
  Y2 Y 0.66782 0.66782 0.77909 1.00000
  Y3 Y 0.66686 0.66686 0.44482 1.00000
  Y4 Y 0.33314 0.33314 0.55518 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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