HgCN2
Alexandria ALEXAlex-ID: agm005238382 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_579_spg14
C HgN2
2023-05-07 02:21:20.922148
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238382).
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 agm005238382
data_agm005238382
_cell_length_a 7.11479
_cell_length_b 5.54899
_cell_length_c 7.37748
_cell_angle_alpha 67.69232
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 269.46400
_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
Hg1 Hg 0.11995 0.01170 0.74149 1.00000
Hg2 Hg 0.88005 0.98830 0.25851 1.00000
Hg3 Hg 0.61995 0.98830 0.75851 1.00000
Hg4 Hg 0.38005 0.01170 0.24149 1.00000
C1 C 0.63537 0.43558 0.21400 1.00000
C2 C 0.86463 0.43558 0.71400 1.00000
C3 C 0.36463 0.56442 0.78600 1.00000
C4 C 0.13537 0.56442 0.28600 1.00000
N1 N 0.36694 0.81554 0.71784 1.00000
N2 N 0.13520 0.33174 0.34283 1.00000
N3 N 0.63520 0.66826 0.15717 1.00000
N4 N 0.63306 0.18446 0.28216 1.00000
N5 N 0.86480 0.66826 0.65717 1.00000
N6 N 0.13306 0.81554 0.21784 1.00000
N7 N 0.86694 0.18446 0.78216 1.00000
N8 N 0.36480 0.33174 0.84283 1.00000
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