H3N
Alexandria ALEXAlex-ID: agm071297597 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5198_spg1
H3N
2024-08-07 20:22:27.904207
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071297597).
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 agm071297597
data_agm071297597
_cell_length_a 3.66251
_cell_length_b 4.72057
_cell_length_c 8.93455
_cell_angle_alpha 94.82067
_cell_angle_beta 93.23446
_cell_angle_gamma 90.91823
_cell_volume 153.64570
_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 0.81005 0.83828 0.94830 1.00000
H2 H 0.16983 0.14885 0.25455 1.00000
H3 H 0.20857 0.65437 0.43598 1.00000
H4 H 0.23616 0.42633 0.03020 1.00000
H5 H 0.36432 0.67967 0.16182 1.00000
H6 H 0.18843 0.18195 0.73602 1.00000
H7 H 0.54678 0.80665 0.54623 1.00000
H8 H 0.52921 0.38331 0.81084 1.00000
H9 H 0.71778 0.97452 0.97205 1.00000
H10 H 0.21769 0.00316 0.48329 1.00000
H11 H 0.20016 0.52532 0.71253 1.00000
H12 H 0.83623 0.36650 0.20778 1.00000
N1 N 0.10801 0.35789 0.24779 1.00000
N2 N 0.25108 0.37858 0.78957 1.00000
N3 N 0.34388 0.46396 0.13972 1.00000
N4 N 0.26970 0.80998 0.52297 1.00000
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