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NdSm3(PuSe2)4

Alexandria ALEX

Alex-ID: agm047359225 · Space group: R-3m (#166)

Basic Information

Formula
NdSm3(PuSe2)4
Alex-ID
agm047359225
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
408.93
ų
Cell a
8.3573
Å
Cell b
8.3573
Å
Cell c
8.3573
Å
α angle
59.59
°
β angle
59.59
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3(PuSe2)4
Nd
1.00 · 6.3%
Sm
3.00 · 18.8%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.6921
eV/atom
Corrected total energy
-131.2695
eV
Raw total energy
-131.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.1901
Total magnetisation
23.3819
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdPuSe2 SmPuSe2

Computed at

2024-12-06 06:02:33

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: agm047359225).

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 agm047359225
data_agm047359225
_cell_length_a     8.35726
_cell_length_b     8.35726
_cell_length_c     8.35726
_cell_angle_alpha  59.59398
_cell_angle_beta   59.59398
_cell_angle_gamma  59.59398
_cell_volume       408.93119
_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
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.74941 0.25261 0.25261 1.00000
  Se2 Se 0.25261 0.74941 0.25261 1.00000
  Se3 Se 0.24906 0.24906 0.24906 1.00000
  Se4 Se 0.25261 0.25261 0.74941 1.00000
  Se5 Se 0.74739 0.74739 0.25059 1.00000
  Se6 Se 0.75094 0.75094 0.75094 1.00000
  Se7 Se 0.74739 0.25059 0.74739 1.00000
  Se8 Se 0.25059 0.74739 0.74739 1.00000
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