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HEAS Data Platform · Materials Science Database

K5Np3S8

Alexandria ALEX

Alex-ID: agm009358833 · Space group: R-3m (#166)

Basic Information

Formula
K5Np3S8
Alex-ID
agm009358833
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
440.54
ų
Cell a
8.7425
Å
Cell b
8.7425
Å
Cell c
8.7425
Å
α angle
57.07
°
β angle
57.07
°
γ angle
57.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Np3S8
K
5.00 · 31.3%
Np
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.6832
eV/atom
Corrected total energy
-104.2834
eV
Raw total energy
-98.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9562
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

K2NpS3 KNpS2

Computed at

2024-04-24 11:02:42.610313

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: agm009358833).

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 agm009358833
data_agm009358833
_cell_length_a     8.74250
_cell_length_b     8.74250
_cell_length_c     8.74250
_cell_angle_alpha  57.06649
_cell_angle_beta   57.06649
_cell_angle_gamma  57.06649
_cell_volume       440.54137
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 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 0.79948 0.25057 0.25057 1.00000
  S2 S 0.25057 0.79948 0.25057 1.00000
  S3 S 0.25057 0.25057 0.79948 1.00000
  S4 S 0.76655 0.76655 0.76655 1.00000
  S5 S 0.20052 0.74943 0.74943 1.00000
  S6 S 0.74943 0.20052 0.74943 1.00000
  S7 S 0.74943 0.74943 0.20052 1.00000
  S8 S 0.23345 0.23345 0.23345 1.00000
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