As(CN)3
Alexandria ALEXAlex-ID: agm005248357 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_261_spg5
N2 C AsN
2023-05-06 16:06:32.152569
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248357).
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 agm005248357
data_agm005248357
_cell_length_a 7.72356
_cell_length_b 7.72356
_cell_length_c 7.05458
_cell_angle_alpha 82.94977
_cell_angle_beta 82.94977
_cell_angle_gamma 77.06573
_cell_volume 405.07212
_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
As1 As 0.48334 0.03207 0.01089 1.00000
As2 As 0.96793 0.51666 0.98911 1.00000
C1 C 0.86185 0.70641 0.15546 1.00000
C2 C 0.34306 0.87371 0.15681 1.00000
C3 C 0.12629 0.65694 0.84319 1.00000
C4 C 0.29359 0.13815 0.84454 1.00000
C5 C 0.14885 0.39896 0.16206 1.00000
C6 C 0.60104 0.85115 0.83794 1.00000
N1 N 0.22001 0.73923 0.74777 1.00000
N2 N 0.17687 0.23130 0.76675 1.00000
N3 N 0.26077 0.77999 0.25223 1.00000
N4 N 0.25939 0.29969 0.24342 1.00000
N5 N 0.76870 0.82313 0.23325 1.00000
N6 N 0.70031 0.74061 0.75658 1.00000
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