K2NiH6Pb
Alexandria ALEXAlex-ID: agm078842634 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2104_spg38
K2NiH6 Pb
2025-05-27 02:30:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078842634).
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 agm078842634
data_agm078842634
_cell_length_a 4.43302
_cell_length_b 4.43337
_cell_length_c 7.67551
_cell_angle_alpha 89.90949
_cell_angle_beta 89.95630
_cell_angle_gamma 91.62673
_cell_volume 150.78730
_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 0.00173 0.00174 0.27622 1.00000
K2 K 0.00129 0.00112 0.72339 1.00000
Ni1 Ni 0.53434 0.53428 0.49953 1.00000
H1 H 0.06827 0.48955 0.00097 1.00000
H2 H 0.48948 0.06841 0.00176 1.00000
H3 H 0.89554 0.50458 0.49984 1.00000
H4 H 0.50465 0.89550 0.49988 1.00000
H5 H 0.49809 0.49866 0.29478 1.00000
H6 H 0.49621 0.49570 0.70382 1.00000
Pb1 Pb 0.51040 0.51047 0.99980 1.00000
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