Mg3H3Ir4
Alexandria ALEXAlex-ID: agm006138488 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C4_31_spg1
Mg3H5Ir2 Mg2Ir3 MgIr3
2023-07-26 21:24:35.267741
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138488).
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 agm006138488
data_agm006138488
_cell_length_a 5.41054
_cell_length_b 4.84698
_cell_length_c 5.68727
_cell_angle_alpha 91.64637
_cell_angle_beta 105.78445
_cell_angle_gamma 116.46939
_cell_volume 126.51581
_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 0.25094 0.10548 0.41002 1.00000
Mg2 Mg 0.65773 0.99440 0.04286 1.00000
Mg3 Mg 0.73287 0.99255 0.57123 1.00000
H1 H 0.37812 0.35087 0.76818 1.00000
H2 H 0.18583 0.77776 0.91479 1.00000
H3 H 0.37137 0.35652 0.12892 1.00000
Ir1 Ir 0.18530 0.56402 0.17236 1.00000
Ir2 Ir 0.74550 0.52430 0.80658 1.00000
Ir3 Ir 0.18754 0.56911 0.64987 1.00000
Ir4 Ir 0.74580 0.54004 0.29817 1.00000
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