K3PH
Alexandria ALEXAlex-ID: agm007407219 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2332_spg14
K5P4 K KH
2025-01-14 18:24:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007407219).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007407219
data_agm007407219
_cell_length_a 9.70892
_cell_length_b 5.62949
_cell_length_c 10.86237
_cell_angle_alpha 90.00000
_cell_angle_beta 105.38618
_cell_angle_gamma 90.00000
_cell_volume 572.41877
_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 0.11711 0.86433 0.90155 1.00000
K2 K 0.88289 0.13567 0.09845 1.00000
K3 K 0.38289 0.36433 0.09845 1.00000
K4 K 0.61711 0.63567 0.90155 1.00000
K5 K 0.90057 0.41441 0.77827 1.00000
K6 K 0.09943 0.58559 0.22173 1.00000
K7 K 0.59943 0.91441 0.22173 1.00000
K8 K 0.40057 0.08559 0.77827 1.00000
K9 K 0.68053 0.98329 0.55219 1.00000
K10 K 0.31947 0.01671 0.44781 1.00000
K11 K 0.81947 0.48329 0.44781 1.00000
K12 K 0.18053 0.51671 0.55219 1.00000
P1 P 0.03242 0.00469 0.61056 1.00000
P2 P 0.96758 0.99531 0.38944 1.00000
P3 P 0.46758 0.50469 0.38944 1.00000
P4 P 0.53242 0.49531 0.61056 1.00000
H1 H 0.89373 0.70908 0.99536 1.00000
H2 H 0.10627 0.29092 0.00464 1.00000
H3 H 0.60627 0.20908 0.00464 1.00000
H4 H 0.39373 0.79092 0.99536 1.00000
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