K2PH7
Alexandria ALEXAlex-ID: agm006206014 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_920_spg12
KPH6 KH
2024-02-07 01:38:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006206014).
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 agm006206014
data_agm006206014
_cell_length_a 4.53322
_cell_length_b 4.31472
_cell_length_c 8.00814
_cell_angle_alpha 98.59028
_cell_angle_beta 67.44024
_cell_angle_gamma 114.57273
_cell_volume 131.53997
_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 0.96730 0.72342 0.09739 1.00000
H2 H 0.97303 0.08180 0.89584 1.00000
H3 H 0.36248 0.54563 0.93444 1.00000
H4 H 0.94893 0.25326 0.15959 1.00000
H5 H 0.50609 0.42910 0.49353 1.00000
H6 H 0.57841 0.25968 0.05874 1.00000
H7 H 0.99200 0.55208 0.83360 1.00000
K1 K 0.59813 0.05081 0.70247 1.00000
K2 K 0.33548 0.75878 0.29577 1.00000
P1 P 0.97054 0.40283 0.99680 1.00000
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