Navigation

HEAS Data Platform · Materials Science Database

KNp2AgSe5

Alexandria ALEX

Alex-ID: agm005176450 · Space group: I4/mcm (#140)

Basic Information

Formula
KNp2AgSe5
Alex-ID
agm005176450
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
478.63
ų
Cell a
7.8721
Å
Cell b
7.8721
Å
Cell c
9.5205
Å
α angle
114.42
°
β angle
114.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp2AgSe5
K
2.00 · 11.1%
Np
4.00 · 22.2%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.9377
eV/atom
Corrected total energy
-111.4553
eV
Raw total energy
-111.4553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6331
Total magnetisation
11.9786
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

NpSe2 KNpAgSe3

Computed at

2023-01-09 10:24:31.716464

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: agm005176450).

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 agm005176450
data_agm005176450
_cell_length_a     7.87210
_cell_length_b     7.87210
_cell_length_c     9.52046
_cell_angle_alpha  114.42054
_cell_angle_beta   114.42054
_cell_angle_gamma  90.00000
_cell_volume       478.63195
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Np1 Np 0.15814 0.34186 0.00000 1.00000
  Np2 Np 0.65814 0.15814 0.00000 1.00000
  Np3 Np 0.34186 0.84186 1.00000 1.00000
  Np4 Np 0.84186 0.65814 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.96831 0.46831 0.23503 1.00000
  Se2 Se 0.73327 0.23327 0.76497 1.00000
  Se3 Se 0.03169 0.53169 0.76497 1.00000
  Se4 Se 0.23327 0.03169 0.76497 1.00000
  Se5 Se 0.53169 0.73327 0.76497 1.00000
  Se6 Se 0.76673 0.96831 0.23503 1.00000
  Se7 Se 0.46831 0.26673 0.23503 1.00000
  Se8 Se 0.26673 0.76673 0.23503 1.00000
  Se9 Se 0.50000 0.50000 0.00000 1.00000
  Se10 Se 0.00000 0.00000 0.00000 1.00000
Get direct link