MnNbH6Ir
Alexandria ALEXAlex-ID: agm007019147 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_106_spg46
MnH2 NbH2 NbIr3 H2
2024-01-28 02:44:22.851533
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019147).
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 agm007019147
data_agm007019147
_cell_length_a 6.51885
_cell_length_b 6.51885
_cell_length_c 6.51885
_cell_angle_alpha 128.65568
_cell_angle_beta 129.73513
_cell_angle_gamma 74.69969
_cell_volume 162.07452
_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 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.01157 0.76157 0.25000 1.00000
Nb2 Nb 0.98843 0.23843 0.75000 1.00000
H1 H 0.40003 0.65003 0.75000 1.00000
H2 H 0.82178 0.07178 0.75000 1.00000
H3 H 0.86341 0.62839 0.78585 1.00000
H4 H 0.34253 0.07755 0.71415 1.00000
H5 H 0.34253 0.62839 0.26498 1.00000
H6 H 0.86341 0.07755 0.23502 1.00000
H7 H 0.59997 0.34997 0.25000 1.00000
H8 H 0.17822 0.92822 0.25000 1.00000
H9 H 0.13659 0.37161 0.21415 1.00000
H10 H 0.65747 0.92245 0.28585 1.00000
H11 H 0.65747 0.37161 0.73502 1.00000
H12 H 0.13659 0.92245 0.76498 1.00000
Ir1 Ir 0.50000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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