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K2Np2AgSe6

Alexandria ALEX

Alex-ID: agm004584012 · Space group: C2/m (#12)

Basic Information

Formula
K2Np2AgSe6
Alex-ID
agm004584012
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.68
ų
Cell a
7.1482
Å
Cell b
7.1482
Å
Cell c
8.1557
Å
α angle
97.59
°
β angle
97.59
°
γ angle
121.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Np2AgSe6
K
2.00 · 18.2%
Np
2.00 · 18.2%
Ag
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.9854
eV/atom
Corrected total energy
-62.7204
eV
Raw total energy
-62.7204
eV

Electronic Structure

Indirect band gap
0.0155
eV
Direct band gap
0.0211
eV
DOS at Fermi level
18.3054
Total magnetisation
4.9992
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

KNpAgSe3 K2NpSe3 K(NpSe3)2

Computed at

2022-06-23 22:20:11.813872

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: agm004584012).

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 agm004584012
data_agm004584012
_cell_length_a     7.14816
_cell_length_b     7.14816
_cell_length_c     8.15571
_cell_angle_alpha  97.59256
_cell_angle_beta   97.59256
_cell_angle_gamma  121.10444
_cell_volume       343.68424
_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 0.84157 0.15843 0.00000 1.00000
  K2 K 0.15843 0.84157 0.00000 1.00000
  Np1 Np 0.33491 0.66509 0.50000 1.00000
  Np2 Np 0.66509 0.33491 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.71525 0.71525 0.69894 1.00000
  Se2 Se 0.06030 0.41476 0.70034 1.00000
  Se3 Se 0.28475 0.28475 0.30106 1.00000
  Se4 Se 0.41476 0.06030 0.70034 1.00000
  Se5 Se 0.93970 0.58524 0.29966 1.00000
  Se6 Se 0.58524 0.93970 0.29966 1.00000
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