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NdPuRh2

Alexandria ALEX

Alex-ID: agm005772357 · Space group: C2/m (#12)

Basic Information

Formula
NdPuRh2
Alex-ID
agm005772357
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.90
ų
Cell a
4.1540
Å
Cell b
4.1540
Å
Cell c
11.1256
Å
α angle
94.26
°
β angle
94.26
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPuRh2
Nd
2.00 · 25.0%
Pu
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
-0.3104
eV/atom
Corrected total energy
-70.0975
eV
Raw total energy
-70.0975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
13.3573
Total magnetisation
10.0509
μB

Additional Information

Prototype ID

ABC2_7214_spg63

Decomposition

NdPuRh2

Computed at

2023-07-13 09:53:33.977382

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: agm005772357).

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 agm005772357
data_agm005772357
_cell_length_a     4.15397
_cell_length_b     4.15397
_cell_length_c     11.12558
_cell_angle_alpha  94.26224
_cell_angle_beta   94.26221
_cell_angle_gamma  88.86229
_cell_volume       190.89665
_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 0.31535 0.31535 0.86169 1.00000
  Nd2 Nd 0.68465 0.68465 0.13831 1.00000
  Pu1 Pu 0.21384 0.21384 0.34401 1.00000
  Pu2 Pu 0.78616 0.78616 0.65599 1.00000
  Rh1 Rh 0.82674 0.82674 0.89546 1.00000
  Rh2 Rh 0.74948 0.25052 0.50000 1.00000
  Rh3 Rh 0.17326 0.17326 0.10454 1.00000
  Rh4 Rh 0.25052 0.74948 0.50000 1.00000
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