Mg5H2Pb
Alexandria ALEXAlex-ID: agm073027865 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_945_spg12
Mg8Pb Mg3Pb MgH2
2024-10-28 21:24:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073027865).
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 agm073027865
data_agm073027865
_cell_length_a 6.28031
_cell_length_b 6.28031
_cell_length_c 6.28031
_cell_angle_alpha 53.04223
_cell_angle_beta 53.04223
_cell_angle_gamma 53.04223
_cell_volume 146.59642
_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 0.32531 0.00000 0.67469 1.00000
Mg2 Mg 0.00000 0.67469 0.32531 1.00000
Mg3 Mg 0.67469 0.32531 0.00000 1.00000
Mg4 Mg 0.16293 0.16293 0.16293 1.00000
Mg5 Mg 0.83707 0.83707 0.83707 1.00000
H1 H 0.28732 0.28732 0.28732 1.00000
H2 H 0.71268 0.71268 0.71268 1.00000
Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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