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LiNd3Pu3S8

Alexandria ALEX

Alex-ID: agm004694635 · Space group: R-3m (#166)

Basic Information

Formula
LiNd3Pu3S8
Alex-ID
agm004694635
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
359.14
ų
Cell a
7.9804
Å
Cell b
7.9726
Å
Cell c
7.9705
Å
α angle
119.87
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd3Pu3S8
Li
1.00 · 6.7%
Nd
3.00 · 20.0%
Pu
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-2.1436
eV/atom
Corrected total energy
-124.4000
eV
Raw total energy
-119.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
36.0982
Total magnetisation
-5.4704
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Nd2S3 Li2S PuS

Computed at

2023-02-08 21:09:32.323803

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: agm004694635).

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 agm004694635
data_agm004694635
_cell_length_a     7.98038
_cell_length_b     7.97258
_cell_length_c     7.97055
_cell_angle_alpha  119.86637
_cell_angle_beta   90.00015
_cell_angle_gamma  120.03186
_cell_volume       359.13767
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25264 0.50526 0.25881 1.00000
  S2 S 0.74736 0.49474 0.74119 1.00000
  S3 S 0.75563 0.51127 0.26364 1.00000
  S4 S 0.24437 0.48873 0.73636 1.00000
  S5 S 0.75630 0.00419 0.26186 1.00000
  S6 S 0.24370 0.99581 0.73814 1.00000
  S7 S 0.24790 0.00422 0.26187 1.00000
  S8 S 0.75210 0.99578 0.73813 1.00000
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