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Nd5Sm4Pu

Alexandria ALEX

Alex-ID: agm006081024 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Sm4Pu
Alex-ID
agm006081024
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.74
ų
Cell a
3.5875
Å
Cell b
11.5733
Å
Cell c
8.8765
Å
α angle
108.85
°
β angle
101.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm4Pu
Nd
5.00 · 50.0%
Sm
4.00 · 40.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
0.0824
eV/atom
Corrected total energy
-56.2635
eV
Raw total energy
-56.2635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
18.2554
Total magnetisation
6.3304
μB

Additional Information

Prototype ID

AB4C5_289_spg12

Decomposition

Nd3Sm5 Nd Pu

Computed at

2023-10-17 21:10:33

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: agm006081024).

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 agm006081024
data_agm006081024
_cell_length_a     3.58751
_cell_length_b     11.57326
_cell_length_c     8.87646
_cell_angle_alpha  108.84555
_cell_angle_beta   101.65861
_cell_angle_gamma  90.00000
_cell_volume       340.74289
_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 0.80893 0.41662 0.61786 1.00000
  Nd2 Nd 0.79276 0.88849 0.58552 1.00000
  Nd3 Nd 0.20724 0.11151 0.41448 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nd5 Nd 0.19107 0.58338 0.38214 1.00000
  Sm1 Sm 0.39600 0.70590 0.79199 1.00000
  Sm2 Sm 0.08453 0.79733 0.16905 1.00000
  Sm3 Sm 0.60400 0.29410 0.20801 1.00000
  Sm4 Sm 0.91547 0.20267 0.83095 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
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