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Pr3Dy2Np

Alexandria ALEX

Alex-ID: agm017291357 · Space group: P2/m (#10)

Basic Information

Formula
Pr3Dy2Np
Alex-ID
agm017291357
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
390.36
ų
Cell a
7.0818
Å
Cell b
3.5664
Å
Cell c
15.4559
Å
α angle
90.00
°
β angle
89.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2Np
Pr
6.00 · 50.0%
Dy
4.00 · 33.3%
Np
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
0.2286
eV/atom
Corrected total energy
-70.2568
eV
Raw total energy
-70.2568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
29.3040
Total magnetisation
9.0298
μB

Additional Information

Prototype ID

AB2C3_2951_spg12

Decomposition

Pr PrDy5 Np

Computed at

2025-04-14 06:18:59

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: agm017291357).

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 agm017291357
data_agm017291357
_cell_length_a     7.08179
_cell_length_b     3.56640
_cell_length_c     15.45592
_cell_angle_alpha  90.00000
_cell_angle_beta   89.85381
_cell_angle_gamma  90.00000
_cell_volume       390.36178
_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 0.24886 0.50000 0.65457 1.00000
  Pr2 Pr 0.75114 0.50000 0.34543 1.00000
  Pr3 Pr 0.75525 0.50000 0.00017 1.00000
  Pr4 Pr 0.49759 0.00000 0.17144 1.00000
  Pr5 Pr 0.24475 0.50000 0.99983 1.00000
  Pr6 Pr 0.50241 0.00000 0.82856 1.00000
  Dy1 Dy 0.99792 0.00000 0.82545 1.00000
  Dy2 Dy 0.24828 0.50000 0.34528 1.00000
  Dy3 Dy 0.75172 0.50000 0.65472 1.00000
  Dy4 Dy 0.00208 0.00000 0.17455 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
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