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Pu2Np2S5

Alexandria ALEX

Alex-ID: agm010056687 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Np2S5
Alex-ID
agm010056687
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.46
ų
Cell a
6.9326
Å
Cell b
6.9326
Å
Cell c
9.8154
Å
α angle
60.39
°
β angle
60.39
°
γ angle
33.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np2S5
Pu
2.00 · 22.2%
Np
2.00 · 22.2%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.9256
eV/atom
Corrected total energy
-92.5127
eV
Raw total energy
-89.1954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
31.5130
Total magnetisation
19.7902
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Np2S3 PuS

Computed at

2024-05-15 18:39:23.765367

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: agm010056687).

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 agm010056687
data_agm010056687
_cell_length_a     6.93256
_cell_length_b     6.93256
_cell_length_c     9.81540
_cell_angle_alpha  60.38630
_cell_angle_beta   60.38630
_cell_angle_gamma  33.22563
_cell_volume       221.46156
_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 0.59517 0.59517 0.10803 1.00000
  Pu2 Pu 0.40483 0.40483 0.89197 1.00000
  Np1 Np 0.78979 0.78979 0.30168 1.00000
  Np2 Np 0.21021 0.21021 0.69832 1.00000
  S1 S 0.61451 0.61451 0.60996 1.00000
  S2 S 0.38549 0.38549 0.39004 1.00000
  S3 S 0.80068 0.80068 0.80409 1.00000
  S4 S 0.19932 0.19932 0.19591 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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