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Nd(PuRh)2

Alexandria ALEX

Alex-ID: agm003389366 · Space group: R-3m (#166)

Basic Information

Formula
Nd(PuRh)2
Alex-ID
agm003389366
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
104.84
ų
Cell a
4.2125
Å
Cell b
4.2125
Å
Cell c
7.2383
Å
α angle
73.08
°
β angle
73.08
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(PuRh)2
Nd
1.00 · 20.0%
Pu
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-49.1470
eV
Raw total energy
-49.1470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.1154
Total magnetisation
2.4711
μB

Additional Information

Prototype ID

AB2C2_1246_spg166

Decomposition

Nd2Pu3Rh4 Pu

Computed at

2022-03-14 20:04:00.948983

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: agm003389366).

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 agm003389366
data_agm003389366
_cell_length_a     4.21250
_cell_length_b     4.21250
_cell_length_c     7.23832
_cell_angle_alpha  73.08408
_cell_angle_beta   73.08408
_cell_angle_gamma  60.06796
_cell_volume       104.83773
_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
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.18030 0.68030 0.45884 1.00000
  Pu2 Pu 0.81970 0.31970 0.54116 1.00000
  Rh1 Rh 0.57587 0.07587 0.27208 1.00000
  Rh2 Rh 0.42413 0.92413 0.72792 1.00000
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