MgH2Au
Alexandria ALEXAlex-ID: agm007400929 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_50_spg62
MgH6 Mg2Au3
2024-02-09 08:10:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007400929).
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 agm007400929
data_agm007400929
_cell_length_a 4.55361
_cell_length_b 5.79881
_cell_length_c 6.80457
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 179.67837
_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 0.75000 0.34685 0.32916 1.00000
Mg2 Mg 0.25000 0.84685 0.17084 1.00000
Mg3 Mg 0.25000 0.65315 0.67084 1.00000
Mg4 Mg 0.75000 0.15315 0.82916 1.00000
H1 H 0.98149 0.35410 0.61213 1.00000
H2 H 0.01851 0.85410 0.88787 1.00000
H3 H 0.01851 0.64590 0.38787 1.00000
H4 H 0.98149 0.14590 0.11213 1.00000
H5 H 0.48149 0.64590 0.38787 1.00000
H6 H 0.48149 0.85410 0.88787 1.00000
H7 H 0.51851 0.35410 0.61213 1.00000
H8 H 0.51851 0.14590 0.11213 1.00000
Au1 Au 0.25000 0.14030 0.55850 1.00000
Au2 Au 0.75000 0.85970 0.44150 1.00000
Au3 Au 0.75000 0.64030 0.94150 1.00000
Au4 Au 0.25000 0.35970 0.05850 1.00000
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