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NdPu2(ThRh)2

Alexandria ALEX

Alex-ID: agm011702452 · Space group: C2/m (#12)

Basic Information

Formula
NdPu2(ThRh)2
Alex-ID
agm011702452
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.59
ų
Cell a
6.1986
Å
Cell b
6.1986
Å
Cell c
8.9437
Å
α angle
68.58
°
β angle
68.58
°
γ angle
36.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu2(ThRh)2
Nd
1.00 · 14.3%
Pu
2.00 · 28.6%
Th
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
-0.3439
eV/atom
Corrected total energy
-65.3908
eV
Raw total energy
-65.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.2496
Total magnetisation
11.9583
μB

Additional Information

Prototype ID

AB2C2D2_258_spg2

Decomposition

Nd Pu ThRh

Computed at

2024-06-24 11:27:23.290873

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: agm011702452).

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 agm011702452
data_agm011702452
_cell_length_a     6.19864
_cell_length_b     6.19864
_cell_length_c     8.94368
_cell_angle_alpha  68.57636
_cell_angle_beta   68.57636
_cell_angle_gamma  36.02112
_cell_volume       186.59114
_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 0.00000 0.00000 1.00000
  Pu1 Pu 0.11182 0.11182 0.56566 1.00000
  Pu2 Pu 0.88818 0.88818 0.43434 1.00000
  Th1 Th 0.33601 0.33601 0.80657 1.00000
  Th2 Th 0.66399 0.66399 0.19343 1.00000
  Rh1 Rh 0.67683 0.67683 0.75953 1.00000
  Rh2 Rh 0.32317 0.32317 0.24047 1.00000
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