Mg2H7S
Alexandria ALEXAlex-ID: agm006199679 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1046_spg1
MgH6 H2 MgS
2023-11-21 06:23:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199679).
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 agm006199679
data_agm006199679
_cell_length_a 7.26277
_cell_length_b 3.36916
_cell_length_c 6.26942
_cell_angle_alpha 105.98348
_cell_angle_beta 51.16276
_cell_angle_gamma 119.42289
_cell_volume 103.96114
_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 0.90728 0.77788 0.32811 1.00000
H2 H 0.06038 0.82065 0.63077 1.00000
H3 H 0.45750 0.66709 0.89783 1.00000
H4 H 0.98193 0.01773 0.35501 1.00000
H5 H 0.53926 0.05794 0.48690 1.00000
H6 H 0.37958 0.24494 0.21482 1.00000
H7 H 0.06290 0.41201 0.63270 1.00000
Mg1 Mg 0.34315 0.02763 0.86160 1.00000
Mg2 Mg 0.50229 0.87030 0.20673 1.00000
S1 S 0.99813 0.16121 0.85371 1.00000
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