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Nd2Sm6Pu

Alexandria ALEX

Alex-ID: agm005683689 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Sm6Pu
Alex-ID
agm005683689
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
606.80
ų
Cell a
6.8615
Å
Cell b
14.3847
Å
Cell c
14.3847
Å
α angle
25.52
°
β angle
82.88
°
γ angle
82.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm6Pu
Nd
4.00 · 22.2%
Sm
12.00 · 66.7%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-103.1111
eV
Raw total energy
-103.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
36.8072
Total magnetisation
12.5233
μB

Additional Information

Prototype ID

AB2C6_1974_spg15

Decomposition

Nd3Sm5 NdSm5 Pu

Computed at

2023-07-09 03:02:06.134577

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: agm005683689).

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 agm005683689
data_agm005683689
_cell_length_a     6.86149
_cell_length_b     14.38474
_cell_length_c     14.38474
_cell_angle_alpha  25.52375
_cell_angle_beta   82.87663
_cell_angle_gamma  82.87678
_cell_volume       606.79962
_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 0.30512 0.69432 0.86385 1.00000
  Nd2 Nd 0.19489 0.13615 0.30568 1.00000
  Nd3 Nd 0.69488 0.30568 0.13615 1.00000
  Nd4 Nd 0.80511 0.86385 0.69432 1.00000
  Sm1 Sm 0.58636 0.74861 0.58271 1.00000
  Sm2 Sm 0.91364 0.41728 0.25139 1.00000
  Sm3 Sm 0.41364 0.25139 0.41729 1.00000
  Sm4 Sm 0.08636 0.58272 0.74861 1.00000
  Sm5 Sm 0.97271 0.02108 0.19283 1.00000
  Sm6 Sm 0.52730 0.80717 0.97892 1.00000
  Sm7 Sm 0.02729 0.97892 0.80717 1.00000
  Sm8 Sm 0.47270 0.19283 0.02108 1.00000
  Sm9 Sm 0.12946 0.53487 0.35738 1.00000
  Sm10 Sm 0.37055 0.64262 0.46513 1.00000
  Sm11 Sm 0.87054 0.46513 0.64262 1.00000
  Sm12 Sm 0.62945 0.35738 0.53487 1.00000
  Pu1 Pu 0.25000 0.07319 0.92681 1.00000
  Pu2 Pu 0.75000 0.92681 0.07319 1.00000
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