Mg5HIr
Alexandria ALEXAlex-ID: agm006138657 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_1392_spg5
Mg2H4Ir Mg44Ir7 Mg3Ir
2023-07-27 11:03:50.560352
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138657).
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 agm006138657
data_agm006138657
_cell_length_a 5.33433
_cell_length_b 5.33433
_cell_length_c 5.37686
_cell_angle_alpha 63.17955
_cell_angle_beta 63.17955
_cell_angle_gamma 65.13349
_cell_volume 117.24458
_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 0.38131 0.94779 0.56298 1.00000
Mg2 Mg 0.80060 0.19940 0.50000 1.00000
Mg3 Mg 0.66940 0.69819 0.03703 1.00000
Mg4 Mg 0.30181 0.33060 0.96297 1.00000
Mg5 Mg 0.05221 0.61869 0.43702 1.00000
H1 H 0.41513 0.58487 0.50000 1.00000
Ir1 Ir 0.86996 0.13004 0.00000 1.00000
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