Navigation

HEAS Data Platform · Materials Science Database

K2NaNp(Cl2O)2

Alexandria ALEX

Alex-ID: agm011362078 · Space group: P1 (#1)

Basic Information

Formula
K2NaNp(Cl2O)2
Alex-ID
agm011362078
Elements
5
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.19
ų
Cell a
6.7507
Å
Cell b
6.9134
Å
Cell c
6.9765
Å
α angle
78.61
°
β angle
65.22
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaNp(Cl2O)2
K
2.00 · 20.0%
Na
1.00 · 10.0%
Np
1.00 · 10.0%
Cl
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-2.5098
eV/atom
Corrected total energy
-56.4941
eV
Raw total energy
-55.0895
eV

Electronic Structure

Indirect band gap
0.3719
eV
Direct band gap
0.3912
eV
DOS at Fermi level
1.7616
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D2E4_29_spg1

Decomposition

K2Np(Cl2O)2 NaCl KCl NpO2

Computed at

2024-04-23 08:19:26.123781

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: agm011362078).

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 agm011362078
data_agm011362078
_cell_length_a     6.75065
_cell_length_b     6.91345
_cell_length_c     6.97653
_cell_angle_alpha  78.61312
_cell_angle_beta   65.21704
_cell_angle_gamma  70.60517
_cell_volume       278.18976
_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 0.91780 0.34624 0.32496 1.00000
  K2 K 0.08104 0.70638 0.69049 1.00000
  Na1 Na 0.40498 0.10587 0.80133 1.00000
  Np1 Np 0.50503 0.50251 0.00660 1.00000
  Cl1 Cl 0.80476 0.15612 0.79464 1.00000
  Cl2 Cl 0.59828 0.72711 0.62010 1.00000
  Cl3 Cl 0.20162 0.87572 0.16573 1.00000
  Cl4 Cl 0.38431 0.31950 0.41687 1.00000
  O1 O 0.73739 0.56100 0.03404 1.00000
  O2 O 0.28146 0.43104 0.96930 1.00000
Get direct link