Mg3SiH6
Alexandria ALEXAlex-ID: agm007689276 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2434_spg12
Si MgH2
2024-02-10 16:47:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007689276).
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 agm007689276
data_agm007689276
_cell_length_a 3.08923
_cell_length_b 5.97229
_cell_length_c 6.83917
_cell_angle_alpha 93.53392
_cell_angle_beta 103.05933
_cell_angle_gamma 104.96788
_cell_volume 117.77790
_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 0.41256 0.12332 0.70314 1.00000
Mg2 Mg 0.58744 0.87668 0.29686 1.00000
Mg3 Mg 0.00000 0.50000 0.50000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
H1 H 0.61447 0.16180 0.06732 1.00000
H2 H 0.17029 0.83650 0.50359 1.00000
H3 H 0.42940 0.54088 0.31772 1.00000
H4 H 0.38553 0.83820 0.93268 1.00000
H5 H 0.82971 0.16350 0.49641 1.00000
H6 H 0.57060 0.45912 0.68228 1.00000
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