MgH8Ir2S
Alexandria ALEXAlex-ID: agm007197896 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_757_spg148
H3S Mg3(H6Ir)2 Ir H2
2024-03-05 22:16:34.078646
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007197896).
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 agm007197896
data_agm007197896
_cell_length_a 6.04744
_cell_length_b 6.04744
_cell_length_c 6.04744
_cell_angle_alpha 50.19865
_cell_angle_beta 50.19865
_cell_angle_gamma 50.19865
_cell_volume 120.18653
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.76934 0.76934 0.76934 1.00000
H2 H 0.68919 0.03136 0.43722 1.00000
H3 H 0.23066 0.23066 0.23066 1.00000
H4 H 0.43722 0.68919 0.03136 1.00000
H5 H 0.56278 0.31081 0.96864 1.00000
H6 H 0.03136 0.43722 0.68919 1.00000
H7 H 0.96864 0.56278 0.31081 1.00000
H8 H 0.31081 0.96864 0.56278 1.00000
Ir1 Ir 0.66867 0.66867 0.66867 1.00000
Ir2 Ir 0.33133 0.33133 0.33133 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
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