MgCN2
Alexandria ALEXAlex-ID: agm005290380 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_123_spg33
MgCN2
2023-05-07 01:51:30.437201
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290380).
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 agm005290380
data_agm005290380
_cell_length_a 4.40928
_cell_length_b 4.42832
_cell_length_c 6.45890
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 126.11452
_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
Mg1 Mg 0.46802 0.02268 0.87663 1.00000
Mg2 Mg 0.53198 0.52268 0.12337 1.00000
Mg3 Mg 0.03198 0.52268 0.37663 1.00000
Mg4 Mg 0.96802 0.02268 0.62337 1.00000
C1 C 0.45286 0.99011 0.37557 1.00000
C2 C 0.54714 0.49011 0.62443 1.00000
C3 C 0.04714 0.49011 0.87557 1.00000
C4 C 0.95286 0.99011 0.12443 1.00000
N1 N 0.49132 0.65260 0.42492 1.00000
N2 N 0.50868 0.15260 0.57508 1.00000
N3 N 0.00868 0.15260 0.92492 1.00000
N4 N 0.99132 0.65260 0.07508 1.00000
N5 N 0.38107 0.55861 0.82141 1.00000
N6 N 0.61893 0.05861 0.17859 1.00000
N7 N 0.11893 0.05861 0.32141 1.00000
N8 N 0.88107 0.55861 0.67859 1.00000
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