Mg5H3Ir
Alexandria ALEXAlex-ID: agm006138641 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_333_spg8
Mg2H4Ir Mg29Ir4 MgH2
2023-07-27 09:24:20.240212
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138641).
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 agm006138641
data_agm006138641
_cell_length_a 5.62336
_cell_length_b 5.59888
_cell_length_c 5.33045
_cell_angle_alpha 110.97548
_cell_angle_beta 90.01212
_cell_angle_gamma 120.16075
_cell_volume 132.07747
_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 0.48540 0.51101 0.15587 1.00000
Mg2 Mg 0.46310 0.95472 0.70003 1.00000
Mg3 Mg 0.99674 0.51150 0.15617 1.00000
Mg4 Mg 0.78594 0.60071 0.67830 1.00000
Mg5 Mg 0.06407 0.15672 0.47574 1.00000
H1 H 0.20500 0.88552 0.01894 1.00000
H2 H 0.65175 0.88558 0.01919 1.00000
H3 H 0.11751 0.26437 0.88491 1.00000
Ir1 Ir 0.51601 0.06084 0.24272 1.00000
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