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K2Np2Cl7

Alexandria ALEX

Alex-ID: agm005570063 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
K2Np2Cl7
Alex-ID
agm005570063
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
349.39
ų
Cell a
7.3819
Å
Cell b
6.9099
Å
Cell c
6.9099
Å
α angle
82.44
°
β angle
90.34
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Np2Cl7
K
2.00 · 18.2%
Np
2.00 · 18.2%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-2.0956
eV/atom
Corrected total energy
-59.9144
eV
Raw total energy
-59.9144
eV

Electronic Structure

Indirect band gap
0.0284
eV
Direct band gap
0.0585
eV
DOS at Fermi level
13.6624
Total magnetisation
9.0001
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

KNp2Cl7 K2NpCl5 NpCl

Computed at

2023-06-06 12:22:16.122672

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: agm005570063).

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 agm005570063
data_agm005570063
_cell_length_a     7.38191
_cell_length_b     6.90992
_cell_length_c     6.90991
_cell_angle_alpha  82.43644
_cell_angle_beta   90.34069
_cell_angle_gamma  90.34098
_cell_volume       349.38593
_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 0.75500 0.24500 1.00000
  K2 K 0.50000 0.24500 0.75500 1.00000
  Np1 Np 0.00032 0.72137 0.72137 1.00000
  Np2 Np 0.99968 0.27863 0.27863 1.00000
  Cl1 Cl 0.23845 0.99903 0.49819 1.00000
  Cl2 Cl 0.76155 0.50181 0.00097 1.00000
  Cl3 Cl 0.76155 0.00097 0.50181 1.00000
  Cl4 Cl 0.23845 0.49819 0.99903 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  Cl6 Cl 0.77183 0.49978 0.49978 1.00000
  Cl7 Cl 0.22817 0.50022 0.50022 1.00000
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