K2(MoH3)3
Alexandria ALEXAlex-ID: agm006200366 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_636_spg1
KH9 MoH K3MoH8
2024-02-22 02:08:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200366).
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 agm006200366
data_agm006200366
_cell_length_a 4.72611
_cell_length_b 5.31560
_cell_length_c 7.21125
_cell_angle_alpha 112.78997
_cell_angle_beta 107.65916
_cell_angle_gamma 87.19485
_cell_volume 158.66265
_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
K1 K 0.18611 0.64307 0.44014 1.00000
K2 K 0.77482 0.27125 0.56895 1.00000
Mo1 Mo 0.51808 0.70772 0.05694 1.00000
Mo2 Mo 0.97426 0.96784 0.99757 1.00000
Mo3 Mo 0.44188 0.19710 0.94359 1.00000
H1 H 0.35831 0.16718 0.67981 1.00000
H2 H 0.13550 0.65126 0.86127 1.00000
H3 H 0.90176 0.87965 0.20811 1.00000
H4 H 0.83813 0.33518 0.07316 1.00000
H5 H 0.36941 0.09687 0.17086 1.00000
H6 H 0.05718 0.01965 0.78084 1.00000
H7 H 0.59989 0.76530 0.32320 1.00000
H8 H 0.24822 0.49049 0.07053 1.00000
H9 H 0.59646 0.80743 0.82501 1.00000
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