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Pr5(NdDy)2

Alexandria ALEX

Alex-ID: agm009252583 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(NdDy)2
Alex-ID
agm009252583
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.38
ų
Cell a
8.1947
Å
Cell b
8.1947
Å
Cell c
8.2182
Å
α angle
72.42
°
β angle
72.42
°
γ angle
36.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(NdDy)2
Pr
5.00 · 55.6%
Nd
2.00 · 22.2%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-42.4913
eV
Raw total energy
-42.4913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1122_spg12

Decomposition

PrNd2 PrNd3Dy4 Pr

Computed at

2024-05-05 08:25:04.792783

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: agm009252583).

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 agm009252583
data_agm009252583
_cell_length_a     8.19475
_cell_length_b     8.19475
_cell_length_c     8.21820
_cell_angle_alpha  72.41643
_cell_angle_beta   72.41643
_cell_angle_gamma  36.93688
_cell_volume       314.37516
_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 0.33413 0.33413 0.00087 1.00000
  Pr2 Pr 0.66587 0.66587 0.99913 1.00000
  Pr3 Pr 0.22212 0.22212 0.66483 1.00000
  Pr4 Pr 0.77788 0.77788 0.33517 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.10959 0.10959 0.33432 1.00000
  Nd2 Nd 0.89041 0.89041 0.66568 1.00000
  Dy1 Dy 0.44482 0.44482 0.33638 1.00000
  Dy2 Dy 0.55518 0.55518 0.66362 1.00000
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