K2PaH7
Alexandria ALEXAlex-ID: agm006209062 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_977_spg8
KH7 PaH3 KH
2024-02-06 16:10:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006209062).
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 agm006209062
data_agm006209062
_cell_length_a 7.65929
_cell_length_b 6.39927
_cell_length_c 6.71685
_cell_angle_alpha 121.71668
_cell_angle_beta 28.80618
_cell_angle_gamma 117.44003
_cell_volume 134.94293
_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
H1 H 0.97363 0.76380 0.29575 1.00000
H2 H 0.97351 0.04765 0.93775 1.00000
H3 H 0.47343 0.40500 0.64642 1.00000
H4 H 0.97361 0.40591 0.28502 1.00000
H5 H 0.47294 0.59805 0.47044 1.00000
H6 H 0.47305 0.21375 0.27749 1.00000
H7 H 0.97222 0.40598 0.66077 1.00000
K1 K 0.47339 0.09327 0.80160 1.00000
K2 K 0.47345 0.71833 0.11414 1.00000
Pa1 Pa 0.97316 0.40566 0.97878 1.00000
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