H7C2N7O6
Alexandria ALEXAlex-ID: agm006228482 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B6C7D7_0_spg2
H5CNO3 H2O CO2 N2
2024-11-05 10:21:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006228482).
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
@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…
# CIF generated by HEAS from Alexandria entry agm006228482
data_agm006228482
_cell_length_a 5.38652
_cell_length_b 7.97940
_cell_length_c 11.49096
_cell_angle_alpha 84.45378
_cell_angle_beta 82.64648
_cell_angle_gamma 75.12181
_cell_volume 472.36100
_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
C1 C 0.32207 0.74034 0.72176 1.00000
C2 C 0.67793 0.25966 0.27824 1.00000
C3 C 0.33963 0.22384 0.74153 1.00000
C4 C 0.66037 0.77616 0.25847 1.00000
H1 H 0.64647 0.59694 0.62988 1.00000
H2 H 0.35353 0.40306 0.37012 1.00000
H3 H 0.64529 0.59035 0.78450 1.00000
H4 H 0.35471 0.40965 0.21550 1.00000
H5 H 0.03360 0.87015 0.83964 1.00000
H6 H 0.96640 0.12985 0.16036 1.00000
H7 H 0.01374 0.88718 0.63815 1.00000
H8 H 0.98626 0.11282 0.36185 1.00000
H9 H 0.27906 0.77686 0.54628 1.00000
H10 H 0.72094 0.22314 0.45372 1.00000
H11 H 0.23951 0.66106 0.98681 1.00000
H12 H 0.76049 0.33894 0.01319 1.00000
H13 H 0.38948 0.82103 0.96464 1.00000
H14 H 0.61052 0.17897 0.03536 1.00000
N1 N 0.23259 0.30432 0.63665 1.00000
N2 N 0.76741 0.69568 0.36335 1.00000
N3 N 0.21437 0.78799 0.82968 1.00000
N4 N 0.78563 0.21201 0.17032 1.00000
N5 N 0.18934 0.25819 0.85137 1.00000
N6 N 0.81066 0.74181 0.14863 1.00000
N7 N 0.58555 0.10923 0.73433 1.00000
N8 N 0.41445 0.89077 0.26567 1.00000
N9 N 0.55726 0.63289 0.71023 1.00000
N10 N 0.44274 0.36711 0.28977 1.00000
N11 N 0.19113 0.80103 0.62880 1.00000
N12 N 0.80887 0.19897 0.37120 1.00000
N13 N 0.35188 0.72069 0.92635 1.00000
N14 N 0.64812 0.27931 0.07365 1.00000
O1 O 0.01893 0.39860 0.85774 1.00000
O2 O 0.98107 0.60140 0.14226 1.00000
O3 O 0.23241 0.14918 0.93648 1.00000
O4 O 0.76759 0.85082 0.06352 1.00000
O5 O 0.70328 0.07095 0.82441 1.00000
O6 O 0.29672 0.92905 0.17559 1.00000
O7 O 0.38219 0.34608 0.55275 1.00000
O8 O 0.61781 0.65392 0.44725 1.00000
O9 O 0.67890 0.04706 0.63682 1.00000
O10 O 0.32110 0.95294 0.36318 1.00000
O11 O 0.99561 0.33042 0.63396 1.00000
O12 O 0.00439 0.66958 0.36604 1.00000
