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Ce4Np3US8

Alexandria ALEX

Alex-ID: agm049385394 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Np3US8
Alex-ID
agm049385394
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
349.54
ų
Cell a
7.8952
Å
Cell b
7.8952
Å
Cell c
7.8952
Å
α angle
60.20
°
β angle
60.20
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Np3US8
Ce
4.00 · 25.0%
Np
3.00 · 18.8%
U
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-2.0377
eV/atom
Corrected total energy
-139.4683
eV
Raw total energy
-134.1606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.3080
Total magnetisation
-10.1180
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Ce3NpS4 CeU4S5 CeNpS2

Computed at

2024-10-26 06:04:21.622008

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: agm049385394).

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 agm049385394
data_agm049385394
_cell_length_a     7.89515
_cell_length_b     7.89515
_cell_length_c     7.89515
_cell_angle_alpha  60.19699
_cell_angle_beta   60.19699
_cell_angle_gamma  60.19699
_cell_volume       349.54213
_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 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  S1 S 0.74700 0.74700 0.24728 1.00000
  S2 S 0.74700 0.24728 0.74700 1.00000
  S3 S 0.75381 0.75381 0.75381 1.00000
  S4 S 0.24728 0.74700 0.74700 1.00000
  S5 S 0.75272 0.25300 0.25300 1.00000
  S6 S 0.24619 0.24619 0.24619 1.00000
  S7 S 0.25300 0.75272 0.25300 1.00000
  S8 S 0.25300 0.25300 0.75272 1.00000
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