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Pr8Nd4Dy3

Alexandria ALEX

Alex-ID: agm005706556 · Space group: R-3m (#166)

Basic Information

Formula
Pr8Nd4Dy3
Alex-ID
agm005706556
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
534.53
ų
Cell a
7.1273
Å
Cell b
7.1273
Å
Cell c
12.8284
Å
α angle
73.87
°
β angle
73.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd4Dy3
Pr
8.00 · 53.3%
Nd
4.00 · 26.7%
Dy
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.1243
eV/atom
Corrected total energy
-69.3083
eV
Raw total energy
-69.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

PrNd2 PrNd3Dy4 Pr

Computed at

2023-06-29 18:44:23.776425

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: agm005706556).

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 agm005706556
data_agm005706556
_cell_length_a     7.12728
_cell_length_b     7.12728
_cell_length_c     12.82838
_cell_angle_alpha  73.87097
_cell_angle_beta   73.87096
_cell_angle_gamma  59.99997
_cell_volume       534.52762
_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 0.24576 0.24576 0.26273 1.00000
  Pr2 Pr 0.24687 0.74963 0.25388 1.00000
  Pr3 Pr 0.74963 0.74963 0.25388 1.00000
  Pr4 Pr 0.74963 0.24687 0.25388 1.00000
  Pr5 Pr 0.75424 0.75424 0.73727 1.00000
  Pr6 Pr 0.75313 0.25037 0.74612 1.00000
  Pr7 Pr 0.25037 0.25037 0.74612 1.00000
  Pr8 Pr 0.25037 0.75313 0.74612 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.33613 0.33613 0.99160 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.66387 0.66387 0.00840 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
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