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Nd4Sm3PuTe8

Alexandria ALEX

Alex-ID: agm078059360 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Sm3PuTe8
Alex-ID
agm078059360
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
505.28
ų
Cell a
8.9344
Å
Cell b
8.9344
Å
Cell c
8.9344
Å
α angle
60.09
°
β angle
60.09
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm3PuTe8
Nd
4.00 · 25.0%
Sm
3.00 · 18.8%
Pu
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.3729
eV/atom
Corrected total energy
-94.6917
eV
Raw total energy
-94.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5210
Total magnetisation
-6.0361
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Nd2PuTe3 SmTe NdTe

Computed at

2025-03-02 04:51:28

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: agm078059360).

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 agm078059360
data_agm078059360
_cell_length_a     8.93439
_cell_length_b     8.93439
_cell_length_c     8.93439
_cell_angle_alpha  60.08629
_cell_angle_beta   60.08629
_cell_angle_gamma  60.08629
_cell_volume       505.27506
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75229 0.24487 0.75229 1.00000
  Te2 Te 0.24771 0.75513 0.24771 1.00000
  Te3 Te 0.24487 0.75229 0.75229 1.00000
  Te4 Te 0.75513 0.24771 0.24771 1.00000
  Te5 Te 0.75229 0.75229 0.24487 1.00000
  Te6 Te 0.24771 0.24771 0.75513 1.00000
  Te7 Te 0.24855 0.24855 0.24855 1.00000
  Te8 Te 0.75145 0.75145 0.75145 1.00000
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