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NdPuRh

Alexandria ALEX

Alex-ID: agm005669276 · Space group: P-62m (#189)

Basic Information

Formula
NdPuRh
Alex-ID
agm005669276
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
444.32
ų
Cell a
7.2784
Å
Cell b
8.7435
Å
Cell c
8.7435
Å
α angle
67.20
°
β angle
65.40
°
γ angle
65.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuRh
Nd
6.00 · 33.3%
Pu
6.00 · 33.3%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.4218
eV/atom
Corrected total energy
-166.3262
eV
Raw total energy
-166.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
38.2212
Total magnetisation
34.9023
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Nd5Rh4 Nd2Pu3Rh4 Pu

Computed at

2023-06-18 11:21:20.974000

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: agm005669276).

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 agm005669276
data_agm005669276
_cell_length_a     7.27840
_cell_length_b     8.74352
_cell_length_c     8.74352
_cell_angle_alpha  67.20314
_cell_angle_beta   65.40402
_cell_angle_gamma  65.40403
_cell_volume       444.32225
_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 0.16911 0.04214 0.54214 1.00000
  Nd2 Nd 0.75338 0.95786 0.45786 1.00000
  Nd3 Nd 0.33796 0.75010 0.25010 1.00000
  Nd4 Nd 0.33816 0.24990 0.74990 1.00000
  Nd5 Nd 0.75343 0.45705 0.95705 1.00000
  Nd6 Nd 0.16753 0.54295 0.04295 1.00000
  Pu1 Pu 0.00344 1.00000 0.00000 1.00000
  Pu2 Pu 0.00344 0.50000 0.50000 1.00000
  Pu3 Pu 0.75332 0.37554 0.37429 1.00000
  Pu4 Pu 0.50316 0.62446 0.62571 1.00000
  Pu5 Pu 0.50316 0.12571 0.12446 1.00000
  Pu6 Pu 0.75332 0.87429 0.87554 1.00000
  Rh1 Rh 0.75495 0.24840 0.74840 1.00000
  Rh2 Rh 0.75176 0.75160 0.25160 1.00000
  Rh3 Rh 0.08667 0.16676 0.16663 1.00000
  Rh4 Rh 0.42006 0.83324 0.83337 1.00000
  Rh5 Rh 0.42006 0.33337 0.33324 1.00000
  Rh6 Rh 0.08667 0.66663 0.66676 1.00000
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