H6CN6O5
Alexandria ALEXAlex-ID: agm005228140 · Space group: Pc (#7)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6D6_1_spg7
H2O CO2 N2
2024-10-18 17:08:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228140).
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 agm005228140
data_agm005228140
_cell_length_a 7.10128
_cell_length_b 3.79467
_cell_length_c 14.52631
_cell_angle_alpha 90.00000
_cell_angle_beta 98.18096
_cell_angle_gamma 90.00000
_cell_volume 387.45722
_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 0.41788 0.39327 0.28977 1.00000
H2 H 0.41788 0.60673 0.78977 1.00000
H3 H 0.40868 0.57857 0.45017 1.00000
H4 H 0.40868 0.42143 0.95017 1.00000
H5 H 0.02909 0.80922 0.37538 1.00000
H6 H 0.02909 0.19078 0.87538 1.00000
H7 H 0.90464 0.89439 0.26457 1.00000
H8 H 0.90464 0.10561 0.76457 1.00000
H9 H 0.06948 0.81325 0.13071 1.00000
H10 H 0.06948 0.18675 0.63071 1.00000
H11 H 0.27903 0.56476 0.14653 1.00000
H12 H 0.27903 0.43524 0.64653 1.00000
C1 C 0.16747 0.67238 0.26598 1.00000
C2 C 0.16747 0.32762 0.76598 1.00000
N1 N 0.32463 0.54864 0.31981 1.00000
N2 N 0.32463 0.45136 0.81981 1.00000
N3 N 0.77243 0.07508 0.10909 1.00000
N4 N 0.77243 0.92492 0.60909 1.00000
N5 N 0.79693 0.13642 0.01714 1.00000
N6 N 0.79693 0.86358 0.51714 1.00000
N7 N 0.61287 0.20672 0.13862 1.00000
N8 N 0.61287 0.79328 0.63862 1.00000
N9 N 0.02293 0.79977 0.30480 1.00000
N10 N 0.02293 0.20023 0.80480 1.00000
N11 N 0.16560 0.66719 0.17368 1.00000
N12 N 0.16560 0.33281 0.67368 1.00000
O1 O 0.67811 0.26450 0.95553 1.00000
O2 O 0.67811 0.73550 0.45553 1.00000
O3 O 0.95896 0.03592 0.00293 1.00000
O4 O 0.95896 0.96408 0.50293 1.00000
O5 O 0.48705 0.38629 0.09075 1.00000
O6 O 0.48705 0.61371 0.59075 1.00000
O7 O 0.60601 0.13357 0.22267 1.00000
O8 O 0.60601 0.86643 0.72267 1.00000
O9 O 0.30402 0.45453 0.41086 1.00000
O10 O 0.30402 0.54547 0.91086 1.00000
