Ac3H9N2
Alexandria ALEXAlex-ID: agm006205331 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_857_spg12
AcH3N2 AcH3
2024-02-02 03:05:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006205331).
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 agm006205331
data_agm006205331
_cell_length_a 5.21612
_cell_length_b 5.10374
_cell_length_c 7.27268
_cell_angle_alpha 89.44617
_cell_angle_beta 90.00000
_cell_angle_gamma 120.73113
_cell_volume 166.41259
_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
N1 N 0.38953 0.70674 0.04070 1.00000
N2 N 0.68279 0.29325 0.95930 1.00000
Ac1 Ac 0.36859 0.66613 0.36505 1.00000
Ac2 Ac 0.03578 0.00000 0.00000 1.00000
Ac3 Ac 0.70246 0.33387 0.63495 1.00000
H1 H 0.86721 0.66337 0.32090 1.00000
H2 H 0.87172 0.16665 0.32615 1.00000
H3 H 0.53597 0.00001 1.00000 1.00000
H4 H 0.19892 0.83354 0.67443 1.00000
H5 H 0.70508 0.83335 0.67385 1.00000
H6 H 0.36538 0.16646 0.32557 1.00000
H7 H 0.20384 0.33663 0.67910 1.00000
H8 H 0.71524 0.35774 0.09588 1.00000
H9 H 0.35749 0.64226 0.90412 1.00000
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