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CePu3(NpS3)2

Alexandria ALEX

Alex-ID: agm024933907 · Space group: C2/m (#12)

Basic Information

Formula
CePu3(NpS3)2
Alex-ID
agm024933907
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.40
ų
Cell a
6.8271
Å
Cell b
6.8271
Å
Cell c
6.8446
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3(NpS3)2
Ce
1.00 · 8.3%
Pu
3.00 · 25.0%
Np
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-1.9902
eV/atom
Corrected total energy
-123.4582
eV
Raw total energy
-119.4774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
44.2097
Total magnetisation
13.8177
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

CeNp3S4 Ce3Np5S8 PuS

Computed at

2025-04-01 22:03:19

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: agm024933907).

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 agm024933907
data_agm024933907
_cell_length_a     6.82714
_cell_length_b     6.82714
_cell_length_c     6.84457
_cell_angle_alpha  80.43031
_cell_angle_beta   99.56969
_cell_angle_gamma  59.94801
_cell_volume       260.40257
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.16496 0.16496 0.00000 1.00000
  Pu2 Pu 0.83504 0.83504 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.33315 0.33315 0.50000 1.00000
  Np2 Np 0.66685 0.66685 0.50000 1.00000
  S1 S 0.42286 0.91855 0.75059 1.00000
  S2 S 0.25453 0.74547 0.25110 1.00000
  S3 S 0.57714 0.08145 0.24941 1.00000
  S4 S 0.08145 0.57714 0.75059 1.00000
  S5 S 0.74547 0.25453 0.74890 1.00000
  S6 S 0.91855 0.42286 0.24941 1.00000
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