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Pr5Dy7

Alexandria ALEX

Alex-ID: agm026736638 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Dy7
Alex-ID
agm026736638
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.55
ų
Cell a
17.5017
Å
Cell b
17.5017
Å
Cell c
6.2619
Å
α angle
86.62
°
β angle
93.38
°
γ angle
167.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Dy7
Pr
5.00 · 41.7%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-55.9823
eV
Raw total energy
-55.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
15.3981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_651_spg10

Decomposition

PrDy5 Pr

Computed at

2025-01-25 01:08:20

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: agm026736638).

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 agm026736638
data_agm026736638
_cell_length_a     17.50166
_cell_length_b     17.50166
_cell_length_c     6.26193
_cell_angle_alpha  86.62398
_cell_angle_beta   93.37602
_cell_angle_gamma  167.95522
_cell_volume       399.55468
_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
  Pr2 Pr 0.16562 0.83438 0.55550 1.00000
  Pr3 Pr 0.83438 0.16562 0.44450 1.00000
  Pr4 Pr 0.66608 0.33392 0.05554 1.00000
  Pr5 Pr 0.33392 0.66608 0.94446 1.00000
  Dy1 Dy 0.25015 0.74985 0.24989 1.00000
  Dy2 Dy 0.74985 0.25015 0.75011 1.00000
  Dy3 Dy 0.58227 0.41773 0.36219 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Dy5 Dy 0.41773 0.58227 0.63781 1.00000
  Dy6 Dy 0.91709 0.08291 0.13689 1.00000
  Dy7 Dy 0.08291 0.91709 0.86311 1.00000
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