H12C4Se(NO)2
Alexandria ALEXAlex-ID: agm005221785 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E12_23_spg15
H5NO H8Se5N2 H4C H2O C
2023-05-30 05:37:10.882757
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221785).
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 agm005221785
data_agm005221785
_cell_length_a 6.56662
_cell_length_b 6.56662
_cell_length_c 11.09321
_cell_angle_alpha 74.98441
_cell_angle_beta 74.98441
_cell_angle_gamma 93.64743
_cell_volume 441.83285
_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 0.85763 0.53646 0.22302 1.00000
H2 H 0.46354 0.14237 0.27698 1.00000
H3 H 0.14237 0.46354 0.77698 1.00000
H4 H 0.53646 0.85763 0.72302 1.00000
H5 H 0.79240 0.45542 0.39826 1.00000
H6 H 0.54458 0.20760 0.10174 1.00000
H7 H 0.20760 0.54458 0.60174 1.00000
H8 H 0.45542 0.79240 0.89826 1.00000
H9 H 0.61065 0.58463 0.31864 1.00000
H10 H 0.41537 0.38935 0.18136 1.00000
H11 H 0.38935 0.41537 0.68136 1.00000
H12 H 0.58463 0.61065 0.81864 1.00000
H13 H 0.86164 0.01269 0.41441 1.00000
H14 H 0.98731 0.13836 0.08559 1.00000
H15 H 0.13836 0.98731 0.58559 1.00000
H16 H 0.01269 0.86164 0.91441 1.00000
H17 H 0.61532 0.85640 0.43562 1.00000
H18 H 0.14360 0.38468 0.06438 1.00000
H19 H 0.38468 0.14360 0.56438 1.00000
H20 H 0.85640 0.61532 0.93562 1.00000
H21 H 0.80647 0.73828 0.51091 1.00000
H22 H 0.26172 0.19353 0.98909 1.00000
H23 H 0.19353 0.26172 0.48909 1.00000
H24 H 0.73828 0.80647 0.01091 1.00000
C1 C 0.77999 0.57757 0.31194 1.00000
C2 C 0.42243 0.22001 0.18806 1.00000
C3 C 0.22001 0.42243 0.68806 1.00000
C4 C 0.57757 0.77999 0.81194 1.00000
C5 C 0.78654 0.85315 0.42402 1.00000
C6 C 0.14685 0.21346 0.07598 1.00000
C7 C 0.21346 0.14685 0.57598 1.00000
C8 C 0.85315 0.78654 0.92402 1.00000
Se1 Se 0.16811 0.83189 0.25000 1.00000
Se2 Se 0.83189 0.16811 0.75000 1.00000
N1 N 0.87156 0.79317 0.30363 1.00000
N2 N 0.20683 0.12844 0.19637 1.00000
N3 N 0.12844 0.20683 0.69637 1.00000
N4 N 0.79317 0.87156 0.80363 1.00000
O1 O 0.23743 0.72157 0.13021 1.00000
O2 O 0.27843 0.76257 0.36979 1.00000
O3 O 0.76257 0.27843 0.86979 1.00000
O4 O 0.72157 0.23743 0.63021 1.00000
