Navigation

HEAS Data Platform · Materials Science Database

K4NpSe4

Alexandria ALEX

Alex-ID: agm003597331 · Space group: I-42m (#121)

Basic Information

Formula
K4NpSe4
Alex-ID
agm003597331
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
420.77
ų
Cell a
7.9121
Å
Cell b
7.9121
Å
Cell c
8.7452
Å
α angle
116.90
°
β angle
116.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NpSe4
K
4.00 · 44.4%
Np
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-1.0400
eV/atom
Corrected total energy
-40.6720
eV
Raw total energy
-40.6720
eV

Electronic Structure

Indirect band gap
0.2749
eV
Direct band gap
0.2815
eV
DOS at Fermi level
6.7700
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

K2NpSe3 K2Se

Computed at

2022-04-04 21:17:06.793572

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: agm003597331).

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 agm003597331
data_agm003597331
_cell_length_a     7.91208
_cell_length_b     7.91208
_cell_length_c     8.74515
_cell_angle_alpha  116.89582
_cell_angle_beta   116.89582
_cell_angle_gamma  90.00000
_cell_volume       420.76657
_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 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.29916 0.29916 0.59831 1.00000
  K4 K 0.70084 0.70084 0.40169 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.68665 0.68665 0.77481 1.00000
  Se2 Se 0.31335 0.91184 0.22519 1.00000
  Se3 Se 0.08816 0.08816 0.77481 1.00000
  Se4 Se 0.91184 0.31335 0.22519 1.00000
Get direct link