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KNpCl4

Alexandria ALEX

Alex-ID: agm005744565 · Space group: Imma (#74)

Basic Information

Formula
KNpCl4
Alex-ID
agm005744565
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
428.30
ų
Cell a
8.2611
Å
Cell b
8.2611
Å
Cell c
8.2610
Å
α angle
104.25
°
β angle
116.78
°
γ angle
107.65
°

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
0.0377
eV/atom
Formation energy
-2.1951
eV/atom
Corrected total energy
-64.4583
eV
Raw total energy
-64.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
13.2163
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_239_spg65

Decomposition

KNp2Cl7 K2NpCl5

Computed at

2023-07-27 23:31:28.733979

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: agm005744565).

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 agm005744565
data_agm005744565
_cell_length_a     8.26105
_cell_length_b     8.26106
_cell_length_c     8.26104
_cell_angle_alpha  104.25431
_cell_angle_beta   116.78430
_cell_angle_gamma  107.64636
_cell_volume       428.29702
_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 0.25355 0.00355 0.75000 1.00000
  K2 K 0.74645 0.99645 0.25000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.75020 0.67453 0.92434 1.00000
  Cl2 Cl 0.72926 0.22533 0.00393 1.00000
  Cl3 Cl 0.77861 0.77467 0.50393 1.00000
  Cl4 Cl 0.75020 0.32586 0.57566 1.00000
  Cl5 Cl 0.24980 0.67414 0.42434 1.00000
  Cl6 Cl 0.27074 0.77467 0.99607 1.00000
  Cl7 Cl 0.22139 0.22533 0.49607 1.00000
  Cl8 Cl 0.24980 0.32547 0.07566 1.00000
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