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Pr2Dy

Alexandria ALEX

Alex-ID: agm017274791 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy
Alex-ID
agm017274791
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.26
ų
Cell a
9.6824
Å
Cell b
9.6824
Å
Cell c
10.3553
Å
α angle
57.75
°
β angle
122.25
°
γ angle
149.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy
Pr
8.00 · 66.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-56.4313
eV
Raw total energy
-56.4313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
17.5594
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_9158_spg12

Decomposition

PrDy5 Pr

Computed at

2025-04-15 08:14:46

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: agm017274791).

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 agm017274791
data_agm017274791
_cell_length_a     9.68242
_cell_length_b     9.68242
_cell_length_c     10.35525
_cell_angle_alpha  57.75260
_cell_angle_beta   122.24740
_cell_angle_gamma  149.00802
_cell_volume       416.25749
_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 0.24966 0.75034 0.12820 1.00000
  Pr2 Pr 0.08344 0.91656 0.70847 1.00000
  Pr3 Pr 0.41497 0.58503 0.54369 1.00000
  Pr4 Pr 0.75034 0.24966 0.87180 1.00000
  Pr5 Pr 0.58503 0.41497 0.45631 1.00000
  Pr6 Pr 0.91656 0.08344 0.29153 1.00000
  Pr7 Pr 0.41783 0.58217 0.03939 1.00000
  Pr8 Pr 0.58217 0.41783 0.96061 1.00000
  Dy1 Dy 0.25095 0.74905 0.62211 1.00000
  Dy2 Dy 0.74905 0.25095 0.37789 1.00000
  Dy3 Dy 0.91519 0.08481 0.79003 1.00000
  Dy4 Dy 0.08481 0.91519 0.20997 1.00000
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