Navigation

HEAS Data Platform · Materials Science Database

Cs3Pu3NpS8

Alexandria ALEX

Alex-ID: agm063196296 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs3Pu3NpS8
Alex-ID
agm063196296
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.15
ų
Cell a
8.2736
Å
Cell b
8.2736
Å
Cell c
9.4241
Å
α angle
63.98
°
β angle
116.02
°
γ angle
120.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pu3NpS8
Cs
3.00 · 20.0%
Pu
3.00 · 20.0%
Np
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-1.8411
eV/atom
Corrected total energy
-119.1418
eV
Raw total energy
-113.8341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
40.3167
Total magnetisation
1.6212
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Cs2Pu2NpS6 CsPuS2

Computed at

2025-03-07 20:32:52

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: agm063196296).

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 agm063196296
data_agm063196296
_cell_length_a     8.27363
_cell_length_b     8.27363
_cell_length_c     9.42412
_cell_angle_alpha  63.97808
_cell_angle_beta   116.02192
_cell_angle_gamma  120.37872
_cell_volume       480.15463
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  S1 S 0.72484 0.27516 0.67822 1.00000
  S2 S 0.27516 0.72484 0.32178 1.00000
  S3 S 0.22496 0.77504 0.67358 1.00000
  S4 S 0.77504 0.22496 0.32642 1.00000
  S5 S 0.23008 0.27529 0.67441 1.00000
  S6 S 0.76992 0.72471 0.32559 1.00000
  S7 S 0.72471 0.76992 0.67441 1.00000
  S8 S 0.27529 0.23008 0.32559 1.00000
Get direct link