MgH5Ir3
Alexandria ALEXAlex-ID: agm006138804 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_341_spg8
Mg3(H6Ir)2 Ir H2
2023-07-26 21:33:41.362921
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138804).
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 agm006138804
data_agm006138804
_cell_length_a 4.83225
_cell_length_b 4.77163
_cell_length_c 4.51425
_cell_angle_alpha 61.77436
_cell_angle_beta 90.16368
_cell_angle_gamma 94.62869
_cell_volume 91.33827
_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 0.96196 0.04279 0.46483 1.00000
H1 H 0.73822 0.36568 0.57316 1.00000
H2 H 0.20618 0.52838 0.46583 1.00000
H3 H 0.73849 0.36526 0.03285 1.00000
H4 H 0.20637 0.52643 0.97303 1.00000
H5 H 0.88085 0.89971 0.03662 1.00000
Ir1 Ir 0.46528 0.40795 0.28067 1.00000
Ir2 Ir 0.59324 0.05309 0.95853 1.00000
Ir3 Ir 0.41951 0.75779 0.60568 1.00000
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