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Nd4Pu3ThS8

Alexandria ALEX

Alex-ID: agm078564232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd4Pu3ThS8
Alex-ID
agm078564232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
368.42
ų
Cell a
8.0643
Å
Cell b
8.0643
Å
Cell c
8.0643
Å
α angle
59.71
°
β angle
59.71
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Pu3ThS8
Nd
4.00 · 25.0%
Pu
3.00 · 18.8%
Th
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.2495
eV/atom
Corrected total energy
-138.5186
eV
Raw total energy
-133.2109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.9236
Total magnetisation
16.7467
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Nd2PuS3 PuThS2

Computed at

2025-01-10 08:30:39

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: agm078564232).

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 agm078564232
data_agm078564232
_cell_length_a     8.06433
_cell_length_b     8.06433
_cell_length_c     8.06433
_cell_angle_alpha  59.71187
_cell_angle_beta   59.71187
_cell_angle_gamma  59.71187
_cell_volume       368.41600
_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
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75079 0.24202 0.75079 1.00000
  S2 S 0.24921 0.75798 0.24921 1.00000
  S3 S 0.24202 0.75079 0.75079 1.00000
  S4 S 0.75798 0.24921 0.24921 1.00000
  S5 S 0.75079 0.75079 0.24202 1.00000
  S6 S 0.24921 0.24921 0.75798 1.00000
  S7 S 0.24619 0.24619 0.24619 1.00000
  S8 S 0.75381 0.75381 0.75381 1.00000
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