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Nd4SmPu3Te8

Alexandria ALEX

Alex-ID: agm047295902 · Space group: R-3m (#166)

Basic Information

Formula
Nd4SmPu3Te8
Alex-ID
agm047295902
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
503.60
ų
Cell a
8.9585
Å
Cell b
8.9585
Å
Cell c
8.9585
Å
α angle
59.59
°
β angle
59.59
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmPu3Te8
Nd
4.00 · 25.0%
Sm
1.00 · 6.3%
Pu
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.3115
eV/atom
Corrected total energy
-112.9254
eV
Raw total energy
-112.9254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.5997
Total magnetisation
17.8631
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

SmPuTe2 Nd2PuTe3

Computed at

2024-10-16 02:29:22.705287

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: agm047295902).

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 agm047295902
data_agm047295902
_cell_length_a     8.95851
_cell_length_b     8.95851
_cell_length_c     8.95851
_cell_angle_alpha  59.58611
_cell_angle_beta   59.58611
_cell_angle_gamma  59.58612
_cell_volume       503.60231
_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
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.74868 0.74868 0.24720 1.00000
  Te2 Te 0.74868 0.24720 0.74868 1.00000
  Te3 Te 0.75207 0.75207 0.75207 1.00000
  Te4 Te 0.24720 0.74868 0.74868 1.00000
  Te5 Te 0.75280 0.25132 0.25132 1.00000
  Te6 Te 0.24793 0.24793 0.24793 1.00000
  Te7 Te 0.25132 0.75280 0.25132 1.00000
  Te8 Te 0.25132 0.25132 0.75280 1.00000
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