NaH10C6(NO)7
Alexandria ALEXAlex-ID: agm005279404 · Space group: P-1 (#2)
Basic Information
Formula
NaH10C6(NO)7
Alex-ID
agm005279404
Elements
5
Sites
62
Space group
P-1 (#2)
Crystal system
triclinic
Volume
617.42
ų
Cell a
7.8366
Å
Cell b
8.7875
Å
Cell c
9.9552
Å
α angle
89.04
°
β angle
78.43
°
γ angle
112.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaH10C6(NO)7
Na
2.00 · 3.2%
H
20.00 · 32.3%
C
12.00 · 19.4%
N
14.00 · 22.6%
O
14.00 · 22.6%
Energy & Stability
Energy above hull
0.0584
eV/atom
Formation energy
-0.9566
eV/atom
Corrected total energy
-418.1771
eV
Raw total energy
-408.3451
eV
Electronic Structure
Indirect band gap
3.7379
eV
Direct band gap
3.7379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C7D7E10_0_spg2
Decomposition
HCNO NaH4C3N3O4 H4CN2O
Computed at
2023-05-21 02:17:59.423937
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: agm005279404).
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 agm005279404
data_agm005279404
_cell_length_a 7.83661
_cell_length_b 8.78748
_cell_length_c 9.95525
_cell_angle_alpha 89.04138
_cell_angle_beta 78.42964
_cell_angle_gamma 112.45070
_cell_volume 617.41785
_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 0.24648 0.50723 0.01929 1.00000
Na2 Na 0.75352 0.49277 0.98071 1.00000
H1 H 0.83797 0.42452 0.39545 1.00000
H2 H 0.16203 0.57548 0.60455 1.00000
H3 H 0.74636 0.87411 0.02511 1.00000
H4 H 0.25364 0.12589 0.97489 1.00000
H5 H 0.54469 0.86440 0.01115 1.00000
H6 H 0.45531 0.13560 0.98885 1.00000
H7 H 0.02109 0.14147 0.13696 1.00000
H8 H 0.97891 0.85853 0.86304 1.00000
H9 H 0.01867 0.18124 0.97896 1.00000
H10 H 0.98133 0.81876 0.02104 1.00000
H11 H 0.66003 0.11540 0.07278 1.00000
H12 H 0.33997 0.88460 0.92722 1.00000
H13 H 0.47303 0.14548 0.77421 1.00000
H14 H 0.52697 0.85452 0.22579 1.00000
H15 H 0.54860 0.20876 0.16813 1.00000
H16 H 0.45140 0.79124 0.83187 1.00000
H17 H 0.60891 0.28991 0.65445 1.00000
H18 H 0.39109 0.71009 0.34555 1.00000
H19 H 0.65010 0.05517 0.60453 1.00000
H20 H 0.34990 0.94483 0.39547 1.00000
C1 C 0.69781 0.83692 0.56334 1.00000
C2 C 0.30219 0.16308 0.43666 1.00000
C3 C 0.39833 0.40385 0.28991 1.00000
C4 C 0.60167 0.59615 0.71009 1.00000
C5 C 0.23053 0.39085 0.51297 1.00000
C6 C 0.76947 0.60915 0.48703 1.00000
C7 C 0.82847 0.08917 0.40925 1.00000
C8 C 0.17153 0.91083 0.59075 1.00000
C9 C 0.93715 0.63074 0.24925 1.00000
C10 C 0.06285 0.36926 0.75075 1.00000
C11 C 0.11248 0.13760 0.67207 1.00000
C12 C 0.88752 0.86240 0.32793 1.00000
N1 N 0.21159 0.22883 0.54066 1.00000
N2 N 0.78841 0.77117 0.45934 1.00000
N3 N 0.31930 0.47746 0.39337 1.00000
N4 N 0.68070 0.52254 0.60663 1.00000
N5 N 0.84785 0.54540 0.38131 1.00000
N6 N 0.15215 0.45460 0.61869 1.00000
N7 N 0.90881 0.01888 0.30810 1.00000
N8 N 0.09119 0.98112 0.69190 1.00000
N9 N 0.71959 0.99433 0.53412 1.00000
N10 N 0.28041 0.00567 0.46588 1.00000
N11 N 0.60192 0.75195 0.68266 1.00000
N12 N 0.39808 0.24805 0.31734 1.00000
N13 N 0.04176 0.20901 0.77172 1.00000
N14 N 0.95824 0.79099 0.22828 1.00000
O1 O 0.54638 0.16833 0.67567 1.00000
O2 O 0.45362 0.83167 0.32433 1.00000
O3 O 0.64568 0.91509 0.06471 1.00000
O4 O 0.35432 0.08491 0.93529 1.00000
O5 O 0.85211 0.23699 0.39593 1.00000
O6 O 0.14789 0.76301 0.60407 1.00000
O7 O 0.09809 0.20769 0.04740 1.00000
O8 O 0.90191 0.79231 0.95260 1.00000
O9 O 0.99100 0.55583 0.15671 1.00000
O10 O 0.00900 0.44417 0.84329 1.00000
O11 O 0.47154 0.47929 0.17214 1.00000
O12 O 0.52846 0.52071 0.82786 1.00000
O13 O 0.62405 0.21278 0.07404 1.00000
O14 O 0.37595 0.78722 0.92596 1.00000
