Navigation

HEAS Data Platform · Materials Science Database

K4NpS5

Alexandria ALEX

Alex-ID: agm003660123 · Space group: I4 (#79)

Basic Information

Formula
K4NpS5
Alex-ID
agm003660123
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
304.98
ų
Cell a
6.1534
Å
Cell b
7.6830
Å
Cell c
7.6830
Å
α angle
80.77
°
β angle
66.39
°
γ angle
66.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NpS5
K
4.00 · 40.0%
Np
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-1.4931
eV/atom
Corrected total energy
-52.9174
eV
Raw total energy
-49.6001
eV

Electronic Structure

Indirect band gap
0.3220
eV
Direct band gap
0.3265
eV
DOS at Fermi level
2.1497
Total magnetisation
0.9990
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

K3NpS4 KS

Computed at

2022-04-08 04:32:53.156317

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: agm003660123).

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 agm003660123
data_agm003660123
_cell_length_a     6.15336
_cell_length_b     7.68301
_cell_length_c     7.68301
_cell_angle_alpha  80.77208
_cell_angle_beta   66.39353
_cell_angle_gamma  66.39353
_cell_volume       304.97700
_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 0.40021 0.40166 0.80750 1.00000
  K2 K 0.80187 0.80750 0.59834 1.00000
  K3 K 0.20771 0.19250 0.40166 1.00000
  K4 K 0.60938 0.59834 0.19250 1.00000
  Np1 Np 0.02870 0.00000 0.00000 1.00000
  S1 S 0.93081 0.31496 0.83267 1.00000
  S2 S 0.24577 0.83267 0.68504 1.00000
  S3 S 0.76348 0.16733 0.31496 1.00000
  S4 S 0.07844 0.68504 0.16733 1.00000
  S5 S 0.44392 0.00000 0.00000 1.00000
Get direct link