Mg4HPb2
Alexandria ALEXAlex-ID: agm006035554 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_9_spg62
Mg2Pb MgH2 MgPb
2023-07-10 13:41:49.725286
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006035554).
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 agm006035554
data_agm006035554
_cell_length_a 6.29687
_cell_length_b 8.65136
_cell_length_c 10.97424
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 597.83853
_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 0.49971 0.64602 0.84349 1.00000
Mg2 Mg 0.50029 0.35398 0.15651 1.00000
Mg3 Mg 0.50029 0.85398 0.34349 1.00000
Mg4 Mg 0.99971 0.35398 0.15651 1.00000
Mg5 Mg 0.49971 0.14602 0.65651 1.00000
Mg6 Mg 0.00029 0.64602 0.84349 1.00000
Mg7 Mg 0.00029 0.14602 0.65651 1.00000
Mg8 Mg 0.99971 0.85398 0.34349 1.00000
Mg9 Mg 0.75000 0.98119 0.88011 1.00000
Mg10 Mg 0.25000 0.01881 0.11989 1.00000
Mg11 Mg 0.25000 0.51881 0.38011 1.00000
Mg12 Mg 0.75000 0.48119 0.61989 1.00000
Mg13 Mg 0.75000 0.19359 0.40166 1.00000
Mg14 Mg 0.25000 0.80641 0.59834 1.00000
Mg15 Mg 0.25000 0.30641 0.90166 1.00000
Mg16 Mg 0.75000 0.69359 0.09834 1.00000
H1 H 0.75000 0.75274 0.92234 1.00000
H2 H 0.25000 0.24726 0.07766 1.00000
H3 H 0.25000 0.74726 0.42234 1.00000
H4 H 0.75000 0.25274 0.57766 1.00000
Pb1 Pb 0.75000 0.54565 0.34968 1.00000
Pb2 Pb 0.25000 0.45436 0.65032 1.00000
Pb3 Pb 0.25000 0.95435 0.84968 1.00000
Pb4 Pb 0.75000 0.04564 0.15032 1.00000
Pb5 Pb 0.75000 0.84325 0.60283 1.00000
Pb6 Pb 0.25000 0.15675 0.39717 1.00000
Pb7 Pb 0.25000 0.65675 0.10283 1.00000
Pb8 Pb 0.75000 0.34325 0.89717 1.00000
