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Pu(Np2S5)2

Alexandria ALEX

Alex-ID: agm005999635 · Space group: I4/m (#87)

Basic Information

Formula
Pu(Np2S5)2
Alex-ID
agm005999635
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
330.84
ų
Cell a
6.4211
Å
Cell b
7.8633
Å
Cell c
7.8633
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Np2S5)2
Pu
1.00 · 6.7%
Np
4.00 · 26.7%
S
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.7749
eV/atom
Corrected total energy
-133.9930
eV
Raw total energy
-127.3584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
47.4036
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

NpS2 NpS3 Pu2NpS5

Computed at

2023-08-08 17:14:34.146947

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: agm005999635).

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 agm005999635
data_agm005999635
_cell_length_a     6.42113
_cell_length_b     7.86333
_cell_length_c     7.86333
_cell_angle_alpha  80.40368
_cell_angle_beta   65.90218
_cell_angle_gamma  65.90217
_cell_volume       330.84377
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.39954 0.80070 0.40022 1.00000
  Np2 Np 0.79976 0.59978 0.80070 1.00000
  Np3 Np 0.20024 0.40022 0.19930 1.00000
  Np4 Np 0.60046 0.19930 0.59978 1.00000
  S1 S 0.25000 0.50000 0.50000 1.00000
  S2 S 0.64797 0.30186 0.89861 1.00000
  S3 S 0.05017 0.10139 0.30186 1.00000
  S4 S 0.45342 0.89861 0.69814 1.00000
  S5 S 0.84844 0.69814 0.10139 1.00000
  S6 S 0.35203 0.69814 0.10139 1.00000
  S7 S 0.75000 0.50000 0.50000 1.00000
  S8 S 0.15156 0.30186 0.89861 1.00000
  S9 S 0.54658 0.10139 0.30186 1.00000
  S10 S 0.94983 0.89861 0.69814 1.00000
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