MgH4Au
Alexandria ALEXAlex-ID: agm007353078 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2126_spg12
MgH6 MgAu3
2024-02-09 06:55:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007353078).
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 agm007353078
data_agm007353078
_cell_length_a 5.03876
_cell_length_b 4.84957
_cell_length_c 6.55400
_cell_angle_alpha 79.47308
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 157.45684
_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 0.80748 0.14155 1.00000
Mg2 Mg 0.25000 0.19252 0.85845 1.00000
H1 H 0.75000 0.23306 0.20775 1.00000
H2 H 0.25000 0.76694 0.79225 1.00000
H3 H 0.75000 0.42834 0.69670 1.00000
H4 H 0.25000 0.57166 0.30330 1.00000
H5 H 0.00385 0.06018 0.45438 1.00000
H6 H 0.50385 0.93982 0.54562 1.00000
H7 H 0.49615 0.06018 0.45438 1.00000
H8 H 0.99615 0.93982 0.54562 1.00000
Au1 Au 0.75000 0.34217 0.95102 1.00000
Au2 Au 0.25000 0.65783 0.04898 1.00000
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