KMnH6Pb
Alexandria ALEXAlex-ID: agm007659767 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_77_spg149
K3MnH8 Mn4H3 Pb H6Pb
2024-02-10 17:04:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007659767).
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 agm007659767
data_agm007659767
_cell_length_a 4.72797
_cell_length_b 4.81828
_cell_length_c 5.42376
_cell_angle_alpha 89.37889
_cell_angle_beta 89.83167
_cell_angle_gamma 64.26472
_cell_volume 111.29444
_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 0.99247 0.10451 0.00072 1.00000
Mn1 Mn 0.38253 0.31291 0.50002 1.00000
H1 H 0.12607 0.55484 0.31673 1.00000
H2 H 0.12827 0.54976 0.68443 1.00000
H3 H 0.12853 0.18489 0.49996 1.00000
H4 H 0.46419 0.20351 0.77774 1.00000
H5 H 0.74764 0.14750 0.49835 1.00000
H6 H 0.45932 0.21416 0.22165 1.00000
Pb1 Pb 0.57102 0.72810 0.50032 1.00000
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