Na6Np2H10S4O25
Alexandria ALEXAlex-ID: agm005291301 · Space group: P1 (#1)
Basic Information
Formula
Na6Np2H10S4O25
Alex-ID
agm005291301
Elements
5
Sites
47
Space group
P1 (#1)
Crystal system
triclinic
Volume
607.45
ų
Cell a
7.0703
Å
Cell b
7.8465
Å
Cell c
10.9538
Å
α angle
88.68
°
β angle
89.28
°
γ angle
90.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na6Np2H10S4O25
Na
6.00 · 12.8%
Np
2.00 · 4.3%
H
10.00 · 21.3%
S
4.00 · 8.5%
O
25.00 · 53.2%
Energy & Stability
Energy above hull
0.0228
eV/atom
Formation energy
-2.1376
eV/atom
Corrected total energy
-307.1247
eV
Raw total energy
-286.9136
eV
Electronic Structure
Indirect band gap
0.3402
eV
Direct band gap
0.3567
eV
DOS at Fermi level
5.0977
Total magnetisation
0.0476
μB
Additional Information
Prototype ID
A2B4C6D10E25_0_spg1
Decomposition
Na3H(SO4)2 Np2O5 H2O
Computed at
2023-05-26 12:03:17.269618
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: agm005291301).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005291301
data_agm005291301
_cell_length_a 7.07029
_cell_length_b 7.84651
_cell_length_c 10.95380
_cell_angle_alpha 88.67653
_cell_angle_beta 89.27630
_cell_angle_gamma 90.43847
_cell_volume 607.45468
_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
Na1 Na 0.00741 0.00920 0.50778 1.00000
Na2 Na 0.25519 0.01966 0.21451 1.00000
Na3 Na 0.45877 0.31765 0.93695 1.00000
Na4 Na 0.50713 0.99009 0.49113 1.00000
Na5 Na 0.73953 0.97776 0.78090 1.00000
Na6 Na 0.94211 0.71799 0.03211 1.00000
Np1 Np 0.25089 0.63389 0.69203 1.00000
Np2 Np 0.76085 0.36937 0.30884 1.00000
H1 H 0.95141 0.29474 0.67725 1.00000
H2 H 0.07149 0.16831 0.75592 1.00000
H3 H 0.40177 0.15240 0.72642 1.00000
H4 H 0.53106 0.28391 0.65376 1.00000
H5 H 0.44979 0.70374 0.32161 1.00000
H6 H 0.57401 0.83249 0.24418 1.00000
H7 H 0.73612 0.48970 0.04384 1.00000
H8 H 0.81811 0.40115 0.92808 1.00000
H9 H 0.90332 0.85956 0.26765 1.00000
H10 H 0.02741 0.72789 0.33873 1.00000
S1 S 0.25835 0.36758 0.40328 1.00000
S2 S 0.24797 0.91394 0.89609 1.00000
S3 S 0.75485 0.63013 0.59620 1.00000
S4 S 0.74573 0.09677 0.09844 1.00000
O1 O 0.01748 0.84929 0.31779 1.00000
O2 O 0.07578 0.83438 0.83784 1.00000
O3 O 0.09158 0.43458 0.33499 1.00000
O4 O 0.24880 0.42068 0.53199 1.00000
O5 O 0.26223 0.17860 0.39890 1.00000
O6 O 0.25092 0.80939 0.57571 1.00000
O7 O 0.25089 0.46592 0.81271 1.00000
O8 O 0.23652 0.87951 0.02896 1.00000
O9 O 0.25393 0.10080 0.86843 1.00000
O10 O 0.43073 0.44288 0.34104 1.00000
O11 O 0.41612 0.83081 0.83821 1.00000
O12 O 0.47384 0.82601 0.30770 1.00000
O13 O 0.51944 0.16310 0.67769 1.00000
O14 O 0.57492 0.18081 0.15529 1.00000
O15 O 0.57938 0.55663 0.65479 1.00000
O16 O 0.73911 0.49649 0.95266 1.00000
O17 O 0.75285 0.81912 0.60037 1.00000
O18 O 0.76853 0.57786 0.46719 1.00000
O19 O 0.74864 0.91162 0.13154 1.00000
O20 O 0.77065 0.54475 0.19079 1.00000
O21 O 0.75633 0.18939 0.42175 1.00000
O22 O 0.73997 0.12165 0.96443 1.00000
O23 O 0.91889 0.56065 0.66613 1.00000
O24 O 0.91541 0.18321 0.15142 1.00000
O25 O 0.97140 0.17296 0.69398 1.00000
