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Nd(PuI3)2

Alexandria ALEX

Alex-ID: agm005758197 · Space group: C2/m (#12)

Basic Information

Formula
Nd(PuI3)2
Alex-ID
agm005758197
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.93
ų
Cell a
4.3203
Å
Cell b
8.9270
Å
Cell c
10.9825
Å
α angle
110.63
°
β angle
90.00
°
γ angle
104.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(PuI3)2
Nd
1.00 · 11.1%
Pu
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-1.1372
eV/atom
Corrected total energy
-52.9722
eV
Raw total energy
-52.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
23.5960
Total magnetisation
12.8339
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

PuI2 NdI3 Pu

Computed at

2023-07-07 12:22:43.581375

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: agm005758197).

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 agm005758197
data_agm005758197
_cell_length_a     4.32035
_cell_length_b     8.92700
_cell_length_c     10.98251
_cell_angle_alpha  110.62863
_cell_angle_beta   90.00033
_cell_angle_gamma  104.00348
_cell_volume       382.93301
_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 1.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66492 0.32986 0.83090 1.00000
  Pu2 Pu 0.33505 0.67016 0.16910 1.00000
  I1 I 0.30520 0.61042 0.86659 1.00000
  I2 I 0.69478 0.38960 0.13341 1.00000
  I3 I 0.97494 0.94991 0.19815 1.00000
  I4 I 0.64198 0.28396 0.53011 1.00000
  I5 I 0.02505 0.05011 0.80186 1.00000
  I6 I 0.35802 0.71604 0.46989 1.00000
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