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Nd7PuTe8

Alexandria ALEX

Alex-ID: agm046375488 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd7PuTe8
Alex-ID
agm046375488
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
512.50
ų
Cell a
8.9826
Å
Cell b
8.9826
Å
Cell c
8.9826
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7PuTe8
Nd
7.00 · 43.8%
Pu
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.3867
eV/atom
Corrected total energy
-95.0589
eV
Raw total energy
-95.0589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
17.9247
Total magnetisation
-6.0446
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Nd2PuTe3 NdTe

Computed at

2024-12-12 08:51:08

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: agm046375488).

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 agm046375488
data_agm046375488
_cell_length_a     8.98261
_cell_length_b     8.98261
_cell_length_c     8.98261
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       512.49928
_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 0.50000 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 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.00000 0.00000 0.50000 1.00000
  Nd6 Nd 0.00000 0.50000 0.00000 1.00000
  Nd7 Nd 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24775 0.75225 0.24775 1.00000
  Te2 Te 0.24775 0.24775 0.75225 1.00000
  Te3 Te 0.75000 0.75000 0.75000 1.00000
  Te4 Te 0.24775 0.75225 0.75225 1.00000
  Te5 Te 0.75225 0.24775 0.24775 1.00000
  Te6 Te 0.25000 0.25000 0.25000 1.00000
  Te7 Te 0.75225 0.75225 0.24775 1.00000
  Te8 Te 0.75225 0.24775 0.75225 1.00000
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