H12C5N2
Alexandria ALEXAlex-ID: agm005257067 · Space group: Pmm2 (#25)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_550_spg25
H4C C H3N
2023-06-10 03:33:42.625874
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257067).
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 agm005257067
data_agm005257067
_cell_length_a 5.77622
_cell_length_b 7.93781
_cell_length_c 7.96963
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 365.41157
_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 0.27443 0.34721 0.88903 1.00000
H2 H 0.27443 0.65279 0.88903 1.00000
H3 H 0.27443 0.34721 0.11097 1.00000
H4 H 0.27443 0.65279 0.11097 1.00000
H5 H 0.20867 0.88854 0.34538 1.00000
H6 H 0.20867 0.11146 0.34538 1.00000
H7 H 0.20867 0.88854 0.65462 1.00000
H8 H 0.20867 0.11146 0.65462 1.00000
H9 H 0.72862 0.14462 0.61482 1.00000
H10 H 0.72862 0.85538 0.61482 1.00000
H11 H 0.72862 0.14462 0.38518 1.00000
H12 H 0.72862 0.85538 0.38518 1.00000
H13 H 0.79797 0.61517 0.14410 1.00000
H14 H 0.79797 0.38483 0.14410 1.00000
H15 H 0.79797 0.61517 0.85590 1.00000
H16 H 0.79797 0.38483 0.85590 1.00000
H17 H 0.49788 0.23375 0.00000 1.00000
H18 H 0.49788 0.76625 0.00000 1.00000
H19 H 0.43726 0.00000 0.23620 1.00000
H20 H 0.43726 0.00000 0.76380 1.00000
H21 H 0.51276 0.26456 0.50000 1.00000
H22 H 0.51276 0.73544 0.50000 1.00000
H23 H 0.58169 0.50000 0.26379 1.00000
H24 H 0.58169 0.50000 0.73621 1.00000
C1 C 0.38614 0.34561 0.00000 1.00000
C2 C 0.38614 0.65439 0.00000 1.00000
C3 C 0.32031 0.00000 0.34511 1.00000
C4 C 0.32031 0.00000 0.65489 1.00000
C5 C 0.62313 0.15204 0.50000 1.00000
C6 C 0.62313 0.84796 0.50000 1.00000
C7 C 0.69143 0.50000 0.15149 1.00000
C8 C 0.69143 0.50000 0.84851 1.00000
C9 C 0.86016 0.89043 0.00000 1.00000
C10 C 0.86016 0.10957 0.00000 1.00000
N1 N 0.53661 0.50000 0.00000 1.00000
N2 N 0.46812 0.00000 0.50000 1.00000
N3 N 0.80628 0.00000 0.86451 1.00000
N4 N 0.80628 0.00000 0.13549 1.00000
