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Pu2NpRh3

Alexandria ALEX

Alex-ID: agm034786331 · Space group: R-3m (#166)

Basic Information

Formula
Pu2NpRh3
Alex-ID
agm034786331
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.38
ų
Cell a
5.3318
Å
Cell b
5.3318
Å
Cell c
5.3318
Å
α angle
64.78
°
β angle
64.78
°
γ angle
64.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NpRh3
Pu
2.00 · 33.3%
Np
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.3974
eV/atom
Corrected total energy
-66.0432
eV
Raw total energy
-66.0432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6250
Total magnetisation
13.7305
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

NpRh PuRh

Computed at

2025-04-13 17:20:07

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: agm034786331).

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 agm034786331
data_agm034786331
_cell_length_a     5.33180
_cell_length_b     5.33180
_cell_length_c     5.33180
_cell_angle_alpha  64.77763
_cell_angle_beta   64.77763
_cell_angle_gamma  64.77763
_cell_volume       118.38183
_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
  Pu1 Pu 0.38317 0.38317 0.38317 1.00000
  Pu2 Pu 0.61683 0.61683 0.61683 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
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