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Pr2NpRu3

Alexandria ALEX

Alex-ID: agm005682018 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pr2NpRu3
Alex-ID
agm005682018
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
248.67
ų
Cell a
5.9720
Å
Cell b
5.9720
Å
Cell c
8.0511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NpRu3
Pr
4.00 · 33.3%
Np
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2589
eV/atom
Corrected total energy
-103.7795
eV
Raw total energy
-103.7795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
12.0755
Total magnetisation
2.9043
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Pr2NpRu3

Computed at

2023-08-24 16:05:21.841396

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: agm005682018).

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 agm005682018
data_agm005682018
_cell_length_a     5.97202
_cell_length_b     5.97202
_cell_length_c     8.05106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.67152
_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 0.66667 0.33333 0.44135 1.00000
  Pr2 Pr 0.33333 0.66667 0.55865 1.00000
  Pr3 Pr 0.33333 0.66667 0.94135 1.00000
  Pr4 Pr 0.66667 0.33333 0.05865 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.16158 0.32315 0.25000 1.00000
  Ru2 Ru 0.32315 0.16158 0.75000 1.00000
  Ru3 Ru 0.83842 0.67685 0.75000 1.00000
  Ru4 Ru 0.16158 0.83842 0.25000 1.00000
  Ru5 Ru 0.83842 0.16158 0.75000 1.00000
  Ru6 Ru 0.67685 0.83842 0.25000 1.00000
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