Mn(H5Ir2)2
Alexandria ALEXAlex-ID: agm006505488 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C10_59_spg139
MnIr7 H2 MnIr3
2024-02-26 10:33:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006505488).
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 agm006505488
data_agm006505488
_cell_length_a 5.43625
_cell_length_b 5.43625
_cell_length_c 5.43625
_cell_angle_alpha 99.45380
_cell_angle_beta 99.45380
_cell_angle_gamma 132.18260
_cell_volume 108.83283
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.75000 0.25000 0.50000 1.00000
H2 H 0.16834 0.47853 0.10639 1.00000
H3 H 0.52147 0.62786 0.68981 1.00000
H4 H 0.93805 0.83166 0.31019 1.00000
H5 H 0.37214 0.06195 0.89361 1.00000
H6 H 0.83166 0.52147 0.89361 1.00000
H7 H 0.25000 0.75000 0.50000 1.00000
H8 H 0.62786 0.93805 0.10639 1.00000
H9 H 0.06195 0.16834 0.68981 1.00000
H10 H 0.47853 0.37214 0.31019 1.00000
Ir1 Ir 0.38439 0.19821 0.58260 1.00000
Ir2 Ir 0.80179 0.38439 0.18618 1.00000
Ir3 Ir 0.19821 0.61561 0.81382 1.00000
Ir4 Ir 0.61561 0.80179 0.41740 1.00000
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