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Cs5Np3S8

Alexandria ALEX

Alex-ID: agm009359181 · Space group: R-3m (#166)

Basic Information

Formula
Cs5Np3S8
Alex-ID
agm009359181
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
520.54
ų
Cell a
9.4155
Å
Cell b
9.4155
Å
Cell c
9.4155
Å
α angle
54.93
°
β angle
54.93
°
γ angle
54.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Np3S8
Cs
5.00 · 31.3%
Np
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-1.5776
eV/atom
Corrected total energy
-101.3658
eV
Raw total energy
-96.0581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.8159
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Cs2NpS3 CsNpS2

Computed at

2024-05-05 19:35:45.515746

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: agm009359181).

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 agm009359181
data_agm009359181
_cell_length_a     9.41549
_cell_length_b     9.41549
_cell_length_c     9.41549
_cell_angle_alpha  54.92742
_cell_angle_beta   54.92742
_cell_angle_gamma  54.92742
_cell_volume       520.53977
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  S1 S 0.82407 0.24859 0.24859 1.00000
  S2 S 0.24859 0.82407 0.24859 1.00000
  S3 S 0.24859 0.24859 0.82407 1.00000
  S4 S 0.77258 0.77258 0.77258 1.00000
  S5 S 0.17593 0.75141 0.75141 1.00000
  S6 S 0.75141 0.17593 0.75141 1.00000
  S7 S 0.75141 0.75141 0.17593 1.00000
  S8 S 0.22742 0.22742 0.22742 1.00000
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