MgH2
Alexandria ALEXAlex-ID: agm076239115 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_3404_spg87
MgH2
2025-05-26 19:56:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076239115).
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 agm076239115
data_agm076239115
_cell_length_a 6.15702
_cell_length_b 5.82027
_cell_length_c 8.54147
_cell_angle_alpha 108.32587
_cell_angle_beta 142.24791
_cell_angle_gamma 92.52641
_cell_volume 153.69307
_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 0.90914 0.08013 0.09702 1.00000
Mg2 Mg 0.26188 0.48218 0.61740 1.00000
Mg3 Mg 0.33584 0.85092 0.04228 1.00000
Mg4 Mg 0.38577 0.84120 0.46033 1.00000
H1 H 0.97264 0.98548 0.90096 1.00000
H2 H 0.33708 0.85381 0.66842 1.00000
H3 H 0.09729 0.51862 0.73179 1.00000
H4 H 0.56059 0.84762 0.35623 1.00000
H5 H 0.40492 0.20039 0.54968 1.00000
H6 H 0.82797 0.72367 0.04302 1.00000
H7 H 0.72051 0.14869 0.20441 1.00000
H8 H 0.18638 0.46729 0.32846 1.00000
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