Mg2H4Ir
Alexandria ALEXAlex-ID: agm005859617 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_317_spg11
Mg2H4Ir
2023-07-10 09:22:31.754728
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005859617).
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 agm005859617
data_agm005859617
_cell_length_a 4.88019
_cell_length_b 4.55640
_cell_length_c 8.03246
_cell_angle_alpha 90.00001
_cell_angle_beta 122.94956
_cell_angle_gamma 90.00000
_cell_volume 149.88101
_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 0.25259 0.25000 0.00639 1.00000
Mg2 Mg 0.74741 0.75000 0.99361 1.00000
Mg3 Mg 0.19908 0.75000 0.46823 1.00000
Mg4 Mg 0.80092 0.25000 0.53177 1.00000
H1 H 0.71399 0.49166 0.24600 1.00000
H2 H 0.77188 0.25000 0.99203 1.00000
H3 H 0.22812 0.75000 0.00797 1.00000
H4 H 0.71399 0.00834 0.24600 1.00000
H5 H 0.65880 0.75000 0.70602 1.00000
H6 H 0.28601 0.99166 0.75400 1.00000
H7 H 0.28601 0.50834 0.75400 1.00000
H8 H 0.34120 0.25000 0.29398 1.00000
Ir1 Ir 0.95886 0.25000 0.23799 1.00000
Ir2 Ir 0.04114 0.75000 0.76201 1.00000
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