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K5Np3Se8

Alexandria ALEX

Alex-ID: agm009358873 · Space group: R-3m (#166)

Basic Information

Formula
K5Np3Se8
Alex-ID
agm009358873
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
497.67
ų
Cell a
9.1028
Å
Cell b
9.1028
Å
Cell c
9.1028
Å
α angle
57.10
°
β angle
57.10
°
γ angle
57.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Np3Se8
K
5.00 · 31.3%
Np
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.2329
eV/atom
Corrected total energy
-91.9847
eV
Raw total energy
-91.9847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.2147
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

K2NpSe3 KNpSe2

Computed at

2024-04-07 11:32:33

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: agm009358873).

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 agm009358873
data_agm009358873
_cell_length_a     9.10282
_cell_length_b     9.10282
_cell_length_c     9.10282
_cell_angle_alpha  57.09695
_cell_angle_beta   57.09695
_cell_angle_gamma  57.09695
_cell_volume       497.66673
_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
  Se1 Se 0.79546 0.25049 0.25049 1.00000
  Se2 Se 0.25049 0.79546 0.25049 1.00000
  Se3 Se 0.25049 0.25049 0.79546 1.00000
  Se4 Se 0.76524 0.76524 0.76524 1.00000
  Se5 Se 0.20454 0.74951 0.74951 1.00000
  Se6 Se 0.74951 0.20454 0.74951 1.00000
  Se7 Se 0.74951 0.74951 0.20454 1.00000
  Se8 Se 0.23476 0.23476 0.23476 1.00000
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