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Pr3Nd2Np

Alexandria ALEX

Alex-ID: agm041246964 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr3Nd2Np
Alex-ID
agm041246964
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.08
ų
Cell a
3.5973
Å
Cell b
3.5973
Å
Cell c
15.6931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd2Np
Pr
3.00 · 50.0%
Nd
2.00 · 33.3%
Np
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
0.2353
eV/atom
Corrected total energy
-35.4253
eV
Raw total energy
-35.4253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7534
Total magnetisation
4.6991
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Pr PrNd2 Np

Computed at

2025-04-13 17:18:15

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: agm041246964).

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 agm041246964
data_agm041246964
_cell_length_a     3.59731
_cell_length_b     3.59731
_cell_length_c     15.69311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.07831
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.65404 1.00000
  Pr3 Pr 0.50000 0.50000 0.34596 1.00000
  Nd1 Nd 0.00000 0.00000 0.82880 1.00000
  Nd2 Nd 0.00000 0.00000 0.17120 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
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