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Pr5Dy2

Alexandria ALEX

Alex-ID: agm007802291 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Dy2
Alex-ID
agm007802291
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.76
ų
Cell a
8.2092
Å
Cell b
8.2092
Å
Cell c
8.9693
Å
α angle
68.64
°
β angle
68.64
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy2
Pr
5.00 · 71.4%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-32.9847
eV
Raw total energy
-32.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

PrDy5 Pr

Computed at

2024-05-15 11:08:15.602623

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: agm007802291).

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 agm007802291
data_agm007802291
_cell_length_a     8.20923
_cell_length_b     8.20923
_cell_length_c     8.96927
_cell_angle_alpha  68.64177
_cell_angle_beta   68.64177
_cell_angle_gamma  25.76937
_cell_volume       243.75691
_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 0.28528 0.28528 0.14630 1.00000
  Pr2 Pr 0.71472 0.71472 0.85370 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.56917 0.56917 0.29088 1.00000
  Pr5 Pr 0.43083 0.43083 0.70912 1.00000
  Dy1 Dy 0.85447 0.85447 0.43141 1.00000
  Dy2 Dy 0.14553 0.14553 0.56859 1.00000
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