H4C2NO2
Alexandria ALEXAlex-ID: agm005265503 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_139_spg12
H6C(NO)2 H5CNO3 C
2023-05-07 13:55:11.881738
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005265503).
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 agm005265503
data_agm005265503
_cell_length_a 6.64394
_cell_length_b 6.64394
_cell_length_c 4.52257
_cell_angle_alpha 78.76240
_cell_angle_beta 78.76240
_cell_angle_gamma 106.15577
_cell_volume 181.38101
_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 0.32554 0.86754 0.34947 1.00000
H2 H 0.86754 0.32554 0.34947 1.00000
H3 H 0.67446 0.13246 0.65053 1.00000
H4 H 0.13246 0.67446 0.65053 1.00000
H5 H 0.40364 0.72079 0.62550 1.00000
H6 H 0.72079 0.40364 0.62550 1.00000
H7 H 0.59636 0.27921 0.37450 1.00000
H8 H 0.27921 0.59636 0.37450 1.00000
C1 C 0.78402 0.78402 0.84045 1.00000
C2 C 0.21598 0.21598 0.15955 1.00000
C3 C 0.93608 0.93608 0.95439 1.00000
C4 C 0.06392 0.06392 0.04561 1.00000
N1 N 0.28637 0.71363 0.50000 1.00000
N2 N 0.71363 0.28637 0.50000 1.00000
O1 O 0.83276 0.61842 0.79600 1.00000
O2 O 0.61842 0.83276 0.79600 1.00000
O3 O 0.16724 0.38158 0.20400 1.00000
O4 O 0.38158 0.16724 0.20400 1.00000
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