MgZnH5
Alexandria ALEXAlex-ID: agm007355205 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_333_spg15
MgH6 Zn MgH2
2024-02-08 20:41:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007355205).
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 agm007355205
data_agm007355205
_cell_length_a 4.86209
_cell_length_b 4.86209
_cell_length_c 7.33920
_cell_angle_alpha 66.83392
_cell_angle_beta 66.83392
_cell_angle_gamma 53.04402
_cell_volume 124.52244
_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 0.45216 0.54784 0.25000 1.00000
Mg2 Mg 0.54784 0.45216 0.75000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.00000 0.00000 0.50000 1.00000
H1 H 0.58125 0.11102 0.02831 1.00000
H2 H 0.57466 0.13922 0.61914 1.00000
H3 H 0.11102 0.58125 0.52831 1.00000
H4 H 0.87312 0.12688 0.25000 1.00000
H5 H 0.86078 0.42534 0.88086 1.00000
H6 H 0.13922 0.57466 0.11914 1.00000
H7 H 0.12688 0.87312 0.75000 1.00000
H8 H 0.88898 0.41875 0.47169 1.00000
H9 H 0.42534 0.86078 0.38086 1.00000
H10 H 0.41875 0.88898 0.97169 1.00000
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