MgZn(H3Ir)2
Alexandria ALEXAlex-ID: agm007394606 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_624_spg1
ZnIr Zn2H5Ir Mg3(H6Ir)2 Ir
2024-03-15 22:12:59.326900
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007394606).
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 agm007394606
data_agm007394606
_cell_length_a 4.68856
_cell_length_b 4.67125
_cell_length_c 4.67088
_cell_angle_alpha 68.64015
_cell_angle_beta 87.17871
_cell_angle_gamma 66.16678
_cell_volume 86.56988
_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 0.32608 0.53061 0.68423 1.00000
Zn1 Zn 0.10364 0.01906 0.96111 1.00000
H1 H 0.24599 0.52741 0.23051 1.00000
H2 H 0.76497 0.57733 0.53286 1.00000
H3 H 0.80362 0.07727 0.39207 1.00000
H4 H 0.67085 0.54544 0.08033 1.00000
H5 H 0.64056 0.05913 0.96537 1.00000
H6 H 0.41007 0.00324 0.39359 1.00000
Ir1 Ir 0.69247 0.84543 0.74149 1.00000
Ir2 Ir 0.03923 0.30299 0.35539 1.00000
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