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K4Np3Se8

Alexandria ALEX

Alex-ID: agm005706052 · Space group: R-3m (#166)

Basic Information

Formula
K4Np3Se8
Alex-ID
agm005706052
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
519.76
ų
Cell a
8.5724
Å
Cell b
8.5724
Å
Cell c
9.5497
Å
α angle
63.33
°
β angle
63.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Np3Se8
K
4.00 · 26.7%
Np
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-1.1633
eV/atom
Corrected total energy
-88.6054
eV
Raw total energy
-88.6054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
27.1690
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

K2NpSe3 K2(NpSe2)3 K(NpSe3)2

Computed at

2023-06-29 18:10:54.502020

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: agm005706052).

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 agm005706052
data_agm005706052
_cell_length_a     8.57242
_cell_length_b     8.57242
_cell_length_c     9.54970
_cell_angle_alpha  63.33113
_cell_angle_beta   63.33114
_cell_angle_gamma  60.00001
_cell_volume       519.76233
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.35644 0.35644 0.93067 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.64356 0.64356 0.06933 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.22696 0.22696 0.31912 1.00000
  Se2 Se 0.19607 0.74812 0.30769 1.00000
  Se3 Se 0.74812 0.74812 0.30769 1.00000
  Se4 Se 0.74812 0.19607 0.30769 1.00000
  Se5 Se 0.77304 0.77304 0.68088 1.00000
  Se6 Se 0.80393 0.25188 0.69231 1.00000
  Se7 Se 0.25188 0.25188 0.69231 1.00000
  Se8 Se 0.25188 0.80393 0.69231 1.00000
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