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KNpCl4

Alexandria ALEX

Alex-ID: agm003737726 · Space group: C2/c (#15)

Basic Information

Formula
KNpCl4
Alex-ID
agm003737726
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.67
ų
Cell a
6.7022
Å
Cell b
8.1704
Å
Cell c
8.2620
Å
α angle
113.97
°
β angle
107.34
°
γ angle
102.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNpCl4
K
2.00 · 16.7%
Np
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-2.1755
eV/atom
Corrected total energy
-64.2229
eV
Raw total energy
-64.2229
eV

Electronic Structure

Indirect band gap
0.0716
eV
Direct band gap
0.0805
eV
DOS at Fermi level
13.6683
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

KNp2Cl7 K2NpCl5

Computed at

2022-04-18 09:38:41.148844

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: agm003737726).

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 agm003737726
data_agm003737726
_cell_length_a     6.70215
_cell_length_b     8.17041
_cell_length_c     8.26203
_cell_angle_alpha  113.97121
_cell_angle_beta   107.34378
_cell_angle_gamma  102.55648
_cell_volume       363.67310
_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 0.38775 0.63775 0.27550 1.00000
  K2 K 0.61225 0.36225 0.72450 1.00000
  Np1 Np 0.23343 0.98343 0.96686 1.00000
  Np2 Np 0.76657 0.01657 0.03314 1.00000
  Cl1 Cl 0.00736 0.21347 0.88363 1.00000
  Cl2 Cl 0.79838 0.73838 0.68227 1.00000
  Cl3 Cl 0.37627 0.67016 0.88363 1.00000
  Cl4 Cl 0.38389 0.94390 0.68227 1.00000
  Cl5 Cl 0.61611 0.05610 0.31773 1.00000
  Cl6 Cl 0.62373 0.32984 0.11637 1.00000
  Cl7 Cl 0.20162 0.26162 0.31773 1.00000
  Cl8 Cl 0.99264 0.78653 0.11637 1.00000
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