K2P2H7
Alexandria ALEXAlex-ID: agm006347939 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_268_spg12
KPH2 KPH6
2024-02-24 19:38:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006347939).
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 agm006347939
data_agm006347939
_cell_length_a 6.42656
_cell_length_b 6.42656
_cell_length_c 3.95663
_cell_angle_alpha 95.93328
_cell_angle_beta 95.93328
_cell_angle_gamma 76.24817
_cell_volume 157.35066
_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 0.77873 0.22127 0.00002 1.00000
K2 K 0.22127 0.77873 0.00002 1.00000
P1 P 0.25600 0.25600 0.41192 1.00000
P2 P 0.74400 0.74400 0.58807 1.00000
H1 H 0.61456 0.87108 0.31501 1.00000
H2 H 0.12893 0.38547 0.68498 1.00000
H3 H 0.38547 0.12893 0.68498 1.00000
H4 H 0.87108 0.61456 0.31501 1.00000
H5 H 0.99999 0.99999 0.50004 1.00000
H6 H 0.59863 0.59863 0.56765 1.00000
H7 H 0.40135 0.40135 0.43229 1.00000
Get direct link