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Nd6PuTe8

Alexandria ALEX

Alex-ID: agm005997888 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd6PuTe8
Alex-ID
agm005997888
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
510.04
ų
Cell a
8.9682
Å
Cell b
8.9682
Å
Cell c
8.9682
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6PuTe8
Nd
6.00 · 40.0%
Pu
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.4015
eV/atom
Corrected total energy
-89.1228
eV
Raw total energy
-89.1228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8997
Total magnetisation
-6.2331
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Nd5Te6 NdPuTe2

Computed at

2023-08-31 17:10:31.393526

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: agm005997888).

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 agm005997888
data_agm005997888
_cell_length_a     8.96822
_cell_length_b     8.96822
_cell_length_c     8.96822
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       510.03988
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.00000 0.50000 0.00000 1.00000
  Nd6 Nd 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
  Te2 Te 0.25000 0.25000 0.25000 1.00000
  Te3 Te 0.74715 0.25285 0.25285 1.00000
  Te4 Te 0.25285 0.74715 0.74715 1.00000
  Te5 Te 0.25285 0.25285 0.74715 1.00000
  Te6 Te 0.74715 0.74715 0.25285 1.00000
  Te7 Te 0.74715 0.25285 0.74715 1.00000
  Te8 Te 0.25285 0.74715 0.25285 1.00000
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