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PrNdDy5

Alexandria ALEX

Alex-ID: agm005757646 · Space group: C2/c (#15)

Basic Information

Formula
PrNdDy5
Alex-ID
agm005757646
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
464.23
ų
Cell a
6.8111
Å
Cell b
6.8111
Å
Cell c
13.8583
Å
α angle
61.19
°
β angle
61.19
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdDy5
Pr
2.00 · 14.3%
Nd
2.00 · 14.3%
Dy
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
0.1916
eV/atom
Corrected total energy
-62.4673
eV
Raw total energy
-62.4673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
19.1725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_370_spg15

Decomposition

Nd3Dy5 PrNd3Dy4 PrDy5

Computed at

2023-07-14 23:46:26.821634

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: agm005757646).

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 agm005757646
data_agm005757646
_cell_length_a     6.81107
_cell_length_b     6.81107
_cell_length_c     13.85829
_cell_angle_alpha  61.18690
_cell_angle_beta   61.18690
_cell_angle_gamma  60.46298
_cell_volume       464.23359
_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 0.72287 0.27713 0.75000 1.00000
  Pr2 Pr 0.27713 0.72287 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.17000 0.39414 0.74726 1.00000
  Dy2 Dy 0.64579 0.69687 0.50126 1.00000
  Dy3 Dy 0.39414 0.17000 0.24726 1.00000
  Dy4 Dy 0.16166 0.83834 0.75000 1.00000
  Dy5 Dy 0.30313 0.35421 0.99874 1.00000
  Dy6 Dy 0.69687 0.64579 0.00126 1.00000
  Dy7 Dy 0.83834 0.16166 0.25000 1.00000
  Dy8 Dy 0.60586 0.83000 0.75274 1.00000
  Dy9 Dy 0.35421 0.30313 0.49874 1.00000
  Dy10 Dy 0.83000 0.60586 0.25274 1.00000
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