Mn(H2Ir)2
Alexandria ALEXAlex-ID: agm006559677 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_2606_spg43
Mn3Ir5 H2 MnIr3
2024-02-27 17:17:10.696580
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006559677).
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 agm006559677
data_agm006559677
_cell_length_a 5.63528
_cell_length_b 5.63528
_cell_length_c 5.63528
_cell_angle_alpha 59.96457
_cell_angle_beta 59.96457
_cell_angle_gamma 59.96457
_cell_volume 126.43965
_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
Mn1 Mn 0.62548 0.62548 0.62548 1.00000
Mn2 Mn 0.37452 0.37452 0.37452 1.00000
H1 H 0.23198 0.23198 0.23198 1.00000
H2 H 0.76802 0.76802 0.76802 1.00000
H3 H 0.80369 0.23236 0.23236 1.00000
H4 H 0.23236 0.80369 0.23236 1.00000
H5 H 0.23236 0.23236 0.80369 1.00000
H6 H 0.19631 0.76764 0.76764 1.00000
H7 H 0.76764 0.19631 0.76764 1.00000
H8 H 0.76764 0.76764 0.19631 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.00000 0.00000 1.00000
Ir3 Ir 0.00000 0.50000 0.00000 1.00000
Ir4 Ir 0.00000 0.00000 0.50000 1.00000
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