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Pu2NpUS8

Alexandria ALEX

Alex-ID: agm062818147 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Pu2NpUS8
Alex-ID
agm062818147
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
265.63
ų
Cell a
4.5498
Å
Cell b
6.4374
Å
Cell c
9.0692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NpUS8
Pu
2.00 · 16.7%
Np
1.00 · 8.3%
U
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-1.8599
eV/atom
Corrected total energy
-108.2306
eV
Raw total energy
-102.9229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
28.3403
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Pu2NpS5 NpUS4 Pu2US5 Pu(US4)3

Computed at

2025-02-06 17:42:26

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: agm062818147).

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 agm062818147
data_agm062818147
_cell_length_a     4.54982
_cell_length_b     6.43738
_cell_length_c     9.06917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.62639
_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 0.50000 0.00000 0.25085 1.00000
  Pu2 Pu 0.50000 0.00000 0.74915 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.25404 0.75334 1.00000
  S2 S 0.50000 0.25308 0.50000 1.00000
  S3 S 0.00000 0.74596 0.75334 1.00000
  S4 S 0.00000 0.74596 0.24666 1.00000
  S5 S 0.50000 0.74692 0.50000 1.00000
  S6 S 0.00000 0.25404 0.24666 1.00000
  S7 S 0.50000 0.25659 0.00000 1.00000
  S8 S 0.50000 0.74341 0.00000 1.00000
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