MgH6(NCl)2
Alexandria ALEXAlex-ID: agm005232237 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_91_spg5
MgH6(NCl)2
2023-04-21 10:11:37.070254
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232237).
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
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# CIF generated by HEAS from Alexandria entry agm005232237
data_agm005232237
_cell_length_a 5.91307
_cell_length_b 5.91307
_cell_length_c 3.80706
_cell_angle_alpha 86.30986
_cell_angle_beta 86.30986
_cell_angle_gamma 89.86250
_cell_volume 132.55988
_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 0.99210 0.00790 0.00000 1.00000
H1 H 0.58324 0.79603 0.17370 1.00000
H2 H 0.20397 0.41676 0.82630 1.00000
H3 H 0.68734 0.70524 0.80125 1.00000
H4 H 0.40123 0.22036 0.82855 1.00000
H5 H 0.29476 0.31266 0.19875 1.00000
H6 H 0.77964 0.59877 0.17145 1.00000
N1 N 0.25190 0.26824 0.95646 1.00000
N2 N 0.73176 0.74810 0.04354 1.00000
Cl1 Cl 0.20139 0.79861 0.50000 1.00000
Cl2 Cl 0.78268 0.21732 0.50000 1.00000
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