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Pr(Np4Rh3)2

Alexandria ALEX

Alex-ID: agm072002197 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Np4Rh3)2
Alex-ID
agm072002197
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
291.79
ų
Cell a
6.8715
Å
Cell b
6.8707
Å
Cell c
6.8754
Å
α angle
73.71
°
β angle
73.69
°
γ angle
73.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Np4Rh3)2
Pr
1.00 · 6.7%
Np
8.00 · 53.3%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3084
eV/atom
Formation energy
-0.0414
eV/atom
Corrected total energy
-153.0390
eV
Raw total energy
-153.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.9511
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

NpRh Np PrRh

Computed at

2024-10-02 08:56:01.838209

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: agm072002197).

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 agm072002197
data_agm072002197
_cell_length_a     6.87146
_cell_length_b     6.87069
_cell_length_c     6.87539
_cell_angle_alpha  73.70722
_cell_angle_beta   73.69193
_cell_angle_gamma  73.72417
_cell_volume       291.78777
_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 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.26136 0.26133 0.76101 1.00000
  Np2 Np 0.73864 0.73867 0.23899 1.00000
  Np3 Np 0.46848 0.82891 0.54265 1.00000
  Np4 Np 0.04236 0.46849 0.32906 1.00000
  Np5 Np 0.82898 0.04233 0.96855 1.00000
  Np6 Np 0.53152 0.17109 0.45735 1.00000
  Np7 Np 0.95764 0.53151 0.67094 1.00000
  Np8 Np 0.17102 0.95767 0.03145 1.00000
  Rh1 Rh 0.38699 0.22703 0.12449 1.00000
  Rh2 Rh 0.62443 0.38704 0.72739 1.00000
  Rh3 Rh 0.22699 0.62433 0.88728 1.00000
  Rh4 Rh 0.61301 0.77297 0.87551 1.00000
  Rh5 Rh 0.37557 0.61296 0.27261 1.00000
  Rh6 Rh 0.77301 0.37567 0.11272 1.00000
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