K3PH
Alexandria ALEXAlex-ID: agm007197164 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_246_spg59
K5P4 K KH
2025-01-14 17:54:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007197164).
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 agm007197164
data_agm007197164
_cell_length_a 8.81721
_cell_length_b 3.91033
_cell_length_c 9.07997
_cell_angle_alpha 90.00000
_cell_angle_beta 96.31503
_cell_angle_gamma 90.00000
_cell_volume 311.16121
_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 0.63454 0.25000 0.39681 1.00000
K2 K 0.08282 0.25000 0.32389 1.00000
K3 K 0.36546 0.75000 0.60319 1.00000
K4 K 0.91718 0.75000 0.67611 1.00000
K5 K 0.68998 0.75000 0.05101 1.00000
K6 K 0.31002 0.25000 0.94899 1.00000
P1 P 0.36253 0.75000 0.23199 1.00000
P2 P 0.63747 0.25000 0.76801 1.00000
H1 H 0.85572 0.75000 0.34027 1.00000
H2 H 0.14428 0.25000 0.65973 1.00000
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