H8C3N2O
Alexandria ALEXAlex-ID: agm005257518 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_182_spg43
H5NO H3N C
2023-05-11 08:12:04.226667
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257518).
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 agm005257518
data_agm005257518
_cell_length_a 10.09092
_cell_length_b 7.38271
_cell_length_c 7.76407
_cell_angle_alpha 83.50960
_cell_angle_beta 46.62964
_cell_angle_gamma 49.86075
_cell_volume 258.77583
_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 0.61803 0.22455 0.99445 1.00000
H2 H 0.16297 0.99445 0.22455 1.00000
H3 H 0.25555 0.08703 0.63197 1.00000
H4 H 0.02545 0.63197 0.08703 1.00000
H5 H 0.95885 0.72601 0.50303 1.00000
H6 H 0.81210 0.50303 0.72601 1.00000
H7 H 0.74697 0.43790 0.29115 1.00000
H8 H 0.52399 0.29115 0.43790 1.00000
H9 H 0.95058 0.69814 0.73783 1.00000
H10 H 0.61345 0.73783 0.69814 1.00000
H11 H 0.51217 0.63655 0.29942 1.00000
H12 H 0.55186 0.29942 0.63655 1.00000
H13 H 0.38763 0.64560 0.02844 1.00000
H14 H 0.93833 0.02844 0.64560 1.00000
H15 H 0.22156 0.31167 0.86237 1.00000
H16 H 0.60440 0.86237 0.31167 1.00000
C1 C 0.30232 0.69768 0.69768 1.00000
C2 C 0.55232 0.94768 0.94768 1.00000
C3 C 0.82116 0.85652 0.72661 1.00000
C4 C 0.59570 0.72661 0.85652 1.00000
C5 C 0.52339 0.65430 0.42884 1.00000
C6 C 0.39348 0.42884 0.65430 1.00000
N1 N 0.74855 0.10617 0.78450 1.00000
N2 N 0.36078 0.78450 0.10617 1.00000
N3 N 0.46550 0.88922 0.50145 1.00000
N4 N 0.14383 0.50145 0.88922 1.00000
O1 O 0.05992 0.94008 0.94008 1.00000
O2 O 0.30992 0.19008 0.19008 1.00000
