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Nd3Pu2S5

Alexandria ALEX

Alex-ID: agm039745348 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Pu2S5
Alex-ID
agm039745348
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.73
ų
Cell a
16.5023
Å
Cell b
16.5023
Å
Cell c
16.5023
Å
α angle
14.03
°
β angle
14.03
°
γ angle
14.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Pu2S5
Nd
3.00 · 30.0%
Pu
2.00 · 20.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-2.2735
eV/atom
Corrected total energy
-86.3536
eV
Raw total energy
-83.0363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.5668
Total magnetisation
11.0335
μB

Additional Information

Prototype ID

A2B3C5_434_spg12

Decomposition

Nd2PuS3 Nd2Pu3S5

Computed at

2025-01-07 04:09:47

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: agm039745348).

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 agm039745348
data_agm039745348
_cell_length_a     16.50229
_cell_length_b     16.50229
_cell_length_c     16.50229
_cell_angle_alpha  14.02549
_cell_angle_beta   14.02549
_cell_angle_gamma  14.02549
_cell_volume       229.73383
_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 0.70106 0.70106 0.70106 1.00000
  Nd3 Nd 0.29894 0.29894 0.29894 1.00000
  Pu1 Pu 0.10016 0.10016 0.10016 1.00000
  Pu2 Pu 0.89984 0.89984 0.89984 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.20132 0.20132 0.20132 1.00000
  S3 S 0.79868 0.79868 0.79868 1.00000
  S4 S 0.40207 0.40207 0.40207 1.00000
  S5 S 0.59793 0.59793 0.59793 1.00000
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