H8N2O
Alexandria ALEXAlex-ID: agm006231908 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_4048_spg14
H5NO H3N
2023-11-03 06:40:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006231908).
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 agm006231908
data_agm006231908
_cell_length_a 9.47241
_cell_length_b 4.85766
_cell_length_c 9.60014
_cell_angle_alpha 56.03017
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 366.34796
_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 0.35645 0.89163 0.01259 1.00000
H2 H 0.38104 0.90619 0.08273 1.00000
H3 H 0.19667 0.31168 0.21918 1.00000
H4 H 0.60840 0.55493 0.10562 1.00000
H5 H 0.36881 0.80535 0.44725 1.00000
H6 H 0.52460 0.62900 0.31812 1.00000
H7 H 0.44966 0.11521 0.29008 1.00000
H8 H 0.19429 0.77100 0.24653 1.00000
H9 H 0.14355 0.89163 0.51259 1.00000
H10 H 0.11896 0.90619 0.58273 1.00000
H11 H 0.30333 0.31168 0.71918 1.00000
H12 H 0.30571 0.77100 0.74653 1.00000
H13 H 0.13119 0.80535 0.94725 1.00000
H14 H 0.89160 0.55493 0.60562 1.00000
H15 H 0.97540 0.62900 0.81812 1.00000
H16 H 0.05034 0.11521 0.79008 1.00000
H17 H 0.64355 0.10837 0.98741 1.00000
H18 H 0.61896 0.09381 0.91727 1.00000
H19 H 0.39160 0.44507 0.89438 1.00000
H20 H 0.63119 0.19465 0.55275 1.00000
H21 H 0.80333 0.68832 0.78082 1.00000
H22 H 0.55034 0.88479 0.70992 1.00000
H23 H 0.47540 0.37100 0.68188 1.00000
H24 H 0.80571 0.22900 0.75347 1.00000
H25 H 0.85645 0.10837 0.48741 1.00000
H26 H 0.88104 0.09381 0.41727 1.00000
H27 H 0.02460 0.37100 0.18188 1.00000
H28 H 0.69667 0.68832 0.28082 1.00000
H29 H 0.69429 0.22900 0.25347 1.00000
H30 H 0.10840 0.44507 0.39438 1.00000
H31 H 0.94966 0.88479 0.20992 1.00000
H32 H 0.86881 0.19465 0.05275 1.00000
N1 N 0.10563 0.63057 0.26853 1.00000
N2 N 0.39437 0.63057 0.76853 1.00000
N3 N 0.89437 0.36943 0.73147 1.00000
N4 N 0.60563 0.36943 0.23147 1.00000
N5 N 0.61800 0.51053 0.32955 1.00000
N6 N 0.88200 0.51053 0.82955 1.00000
N7 N 0.38200 0.48947 0.67045 1.00000
N8 N 0.11800 0.48947 0.17045 1.00000
O1 O 0.36472 0.96677 0.32154 1.00000
O2 O 0.13528 0.96677 0.82154 1.00000
O3 O 0.63528 0.03323 0.67846 1.00000
O4 O 0.86472 0.03323 0.17846 1.00000
