K2NpH4N5O17
Alexandria ALEXAlex-ID: agm006301985 · Space group: Fdd2 (#43)
Basic Information
Formula
K2NpH4N5O17
Alex-ID
agm006301985
Elements
5
Sites
58
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
759.18
ų
Cell a
12.4395
Å
Cell b
12.2076
Å
Cell c
8.3985
Å
α angle
71.57
°
β angle
68.60
°
γ angle
39.83
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2NpH4N5O17
K
4.00 · 6.9%
Np
2.00 · 3.4%
H
8.00 · 13.8%
N
10.00 · 17.2%
O
34.00 · 58.6%
Energy & Stability
Energy above hull
0.0798
eV/atom
Formation energy
-1.4394
eV/atom
Corrected total energy
-387.7957
eV
Raw total energy
-363.9178
eV
Electronic Structure
Indirect band gap
0.7029
eV
Direct band gap
0.7030
eV
DOS at Fermi level
-1.7970
Total magnetisation
8.0004
μB
Additional Information
Prototype ID
AB2C4D5E17_0_spg43
Decomposition
H7NO6 KNpN3O11 KNO3 H2O N2O
Computed at
2024-12-06 13:54:57
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: agm006301985).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006301985
data_agm006301985
_cell_length_a 12.43948
_cell_length_b 12.20755
_cell_length_c 8.39845
_cell_angle_alpha 71.57226
_cell_angle_beta 68.59671
_cell_angle_gamma 39.83103
_cell_volume 759.18165
_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 0.97391 0.32347 0.05625 1.00000
K2 K 0.05625 0.64637 0.97391 1.00000
K3 K 0.60363 0.19375 0.92653 1.00000
K4 K 0.92653 0.27609 0.60363 1.00000
Np1 Np 0.49944 0.00056 0.49944 1.00000
Np2 Np 0.24944 0.75056 0.24944 1.00000
H1 H 0.36189 0.84545 0.72378 1.00000
H2 H 0.72378 0.06888 0.36189 1.00000
H3 H 0.18112 0.52622 0.40455 1.00000
H4 H 0.40455 0.88811 0.18112 1.00000
H5 H 0.38683 0.83100 0.53420 1.00000
H6 H 0.53420 0.24797 0.38683 1.00000
H7 H 0.00203 0.71580 0.41900 1.00000
H8 H 0.41900 0.86317 0.00203 1.00000
N1 N 0.68679 0.79534 0.19218 1.00000
N2 N 0.19218 0.32569 0.68679 1.00000
N3 N 0.92431 0.05782 0.45466 1.00000
N4 N 0.45466 0.56321 0.92431 1.00000
N5 N 0.68929 0.66377 0.71879 1.00000
N6 N 0.71879 0.92816 0.68929 1.00000
N7 N 0.32184 0.53121 0.58623 1.00000
N8 N 0.58623 0.56071 0.32184 1.00000
N9 N 0.25029 0.24971 0.25029 1.00000
N10 N 0.00029 0.99971 0.00029 1.00000
O1 O 0.53853 0.86356 0.27749 1.00000
O2 O 0.27749 0.32042 0.53853 1.00000
O3 O 0.92958 0.97251 0.38644 1.00000
O4 O 0.38644 0.71147 0.92958 1.00000
O5 O 0.74135 0.83631 0.23538 1.00000
O6 O 0.23538 0.18696 0.74135 1.00000
O7 O 0.06304 0.01462 0.41369 1.00000
O8 O 0.41369 0.50865 0.06304 1.00000
O9 O 0.77088 0.69722 0.07708 1.00000
O10 O 0.07708 0.45482 0.77088 1.00000
O11 O 0.79518 0.17292 0.55278 1.00000
O12 O 0.55278 0.47912 0.79518 1.00000
O13 O 0.72289 0.66499 0.55601 1.00000
O14 O 0.55601 0.05611 0.72289 1.00000
O15 O 0.19389 0.69399 0.58501 1.00000
O16 O 0.58501 0.52711 0.19389 1.00000
O17 O 0.56791 0.81117 0.78351 1.00000
O18 O 0.78351 0.83741 0.56791 1.00000
O19 O 0.41259 0.46649 0.43883 1.00000
O20 O 0.43883 0.68209 0.41259 1.00000
O21 O 0.76875 0.52775 0.81025 1.00000
O22 O 0.81025 0.89325 0.76875 1.00000
O23 O 0.35675 0.43975 0.72225 1.00000
O24 O 0.72225 0.48125 0.35675 1.00000
O25 O 0.39301 0.19671 0.21700 1.00000
O26 O 0.21700 0.19328 0.39301 1.00000
O27 O 0.05672 0.03300 0.05329 1.00000
O28 O 0.05329 0.85699 0.05672 1.00000
O29 O 0.14909 0.35091 0.14909 1.00000
O30 O 0.89909 0.10091 0.89909 1.00000
O31 O 0.34657 0.90811 0.61076 1.00000
O32 O 0.61076 0.13457 0.34657 1.00000
O33 O 0.11543 0.63924 0.34189 1.00000
O34 O 0.34189 0.90343 0.11543 1.00000
