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Pr(NdDy2)3

Alexandria ALEX

Alex-ID: agm005969974 · Space group: R32 (#155)

Basic Information

Formula
Pr(NdDy2)3
Alex-ID
agm005969974
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
335.93
ų
Cell a
9.9643
Å
Cell b
9.9643
Å
Cell c
6.9541
Å
α angle
44.24
°
β angle
44.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdDy2)3
Pr
1.00 · 10.0%
Nd
3.00 · 30.0%
Dy
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2943
eV/atom
Formation energy
0.2902
eV/atom
Corrected total energy
-43.8213
eV
Raw total energy
-43.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
21.1989
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Nd3Dy5 PrNd3Dy4 PrDy5

Computed at

2023-10-16 14:51:31

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: agm005969974).

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 agm005969974
data_agm005969974
_cell_length_a     9.96428
_cell_length_b     9.96428
_cell_length_c     6.95409
_cell_angle_alpha  44.23922
_cell_angle_beta   44.23921
_cell_angle_gamma  60.00001
_cell_volume       335.93263
_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 0.89978 0.89978 0.30066 1.00000
  Nd1 Nd 0.39970 0.39970 0.80091 1.00000
  Nd2 Nd 0.64859 0.64859 0.05424 1.00000
  Nd3 Nd 0.15062 0.15062 0.54814 1.00000
  Dy1 Dy 0.90029 0.57355 0.29931 1.00000
  Dy2 Dy 0.22685 0.90029 0.29931 1.00000
  Dy3 Dy 0.57355 0.22685 0.29931 1.00000
  Dy4 Dy 0.07422 0.40039 0.79937 1.00000
  Dy5 Dy 0.72602 0.07422 0.79937 1.00000
  Dy6 Dy 0.40039 0.72602 0.79937 1.00000
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