H8(NO2)3
Alexandria ALEXAlex-ID: agm005261376 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B6C8_11_spg1
H7NO6 N2O H2O
2023-05-07 12:28:06.638693
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005261376).
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 agm005261376
data_agm005261376
_cell_length_a 5.42153
_cell_length_b 6.33299
_cell_length_c 5.00589
_cell_angle_alpha 93.08544
_cell_angle_beta 96.17907
_cell_angle_gamma 94.63673
_cell_volume 169.97760
_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
H1 H 0.33560 0.05644 0.03725 1.00000
H2 H 0.33643 0.49143 0.66543 1.00000
H3 H 0.32203 0.49219 0.31544 1.00000
H4 H 0.52498 0.67302 0.51486 1.00000
H5 H 0.57567 0.41451 0.50029 1.00000
H6 H 0.60909 0.99016 0.19427 1.00000
H7 H 0.60160 0.22034 0.04255 1.00000
H8 H 0.56641 0.99236 0.84417 1.00000
N1 N 0.10134 0.93542 0.47164 1.00000
N2 N 0.52461 0.06250 0.02792 1.00000
N3 N 0.43741 0.51566 0.49896 1.00000
O1 O 0.94903 0.42553 0.89343 1.00000
O2 O 0.67111 0.91839 0.53637 1.00000
O3 O 0.81189 0.45794 0.09862 1.00000
O4 O 0.03050 0.00889 0.26036 1.00000
O5 O 0.91909 0.88087 0.63444 1.00000
O6 O 0.20319 0.46434 0.96400 1.00000
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