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Pr5Nd3Dy4

Alexandria ALEX

Alex-ID: agm027201756 · Space group: P-1 (#2)

Basic Information

Formula
Pr5Nd3Dy4
Alex-ID
agm027201756
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
413.51
ų
Cell a
6.3720
Å
Cell b
7.3642
Å
Cell c
9.0665
Å
α angle
101.77
°
β angle
96.74
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd3Dy4
Pr
5.00 · 41.7%
Nd
3.00 · 25.0%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
0.0098
eV/atom
Corrected total energy
-56.5348
eV
Raw total energy
-56.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
17.5308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_168_spg2

Decomposition

PrNd3Dy4 Pr

Computed at

2025-02-28 15:51:55

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: agm027201756).

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 agm027201756
data_agm027201756
_cell_length_a     6.37205
_cell_length_b     7.36424
_cell_length_c     9.06647
_cell_angle_alpha  101.76759
_cell_angle_beta   96.74356
_cell_angle_gamma  89.95644
_cell_volume       413.50598
_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 0.88984 0.58454 0.83610 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00078 0.24811 0.50159 1.00000
  Pr4 Pr 0.99922 0.75189 0.49841 1.00000
  Pr5 Pr 0.11016 0.41546 0.16390 1.00000
  Nd1 Nd 0.38840 0.83474 0.83572 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.61160 0.16526 0.16428 1.00000
  Dy1 Dy 0.60943 0.66716 0.16558 1.00000
  Dy2 Dy 0.88931 0.08387 0.83388 1.00000
  Dy3 Dy 0.11069 0.91613 0.16612 1.00000
  Dy4 Dy 0.39057 0.33284 0.83442 1.00000
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