KCuPH2O5
Alexandria ALEXAlex-ID: agm006339043 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_43_spg1
KP(HO2)2 CuO
2025-03-30 15:00:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006339043).
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 agm006339043
data_agm006339043
_cell_length_a 5.71474
_cell_length_b 9.63799
_cell_length_c 9.67764
_cell_angle_alpha 120.05512
_cell_angle_beta 92.03714
_cell_angle_gamma 89.69131
_cell_volume 461.02281
_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 0.48410 0.86356 0.32755 1.00000
K2 K 0.50675 0.36768 0.82129 1.00000
K3 K 0.00050 0.07243 0.61813 1.00000
K4 K 0.00666 0.57469 0.11210 1.00000
Cu1 Cu 0.51474 0.53115 0.54757 1.00000
Cu2 Cu 0.99547 0.30369 0.27967 1.00000
Cu3 Cu 0.48441 0.03378 0.05713 1.00000
Cu4 Cu 0.98808 0.80375 0.78826 1.00000
P1 P 0.52319 0.93396 0.72303 1.00000
P2 P 0.52768 0.43262 0.21882 1.00000
P3 P 0.95186 0.97202 0.18653 1.00000
P4 P 0.98647 0.47296 0.68309 1.00000
H1 H 0.31409 0.27190 0.46238 1.00000
H2 H 0.36720 0.72691 0.90366 1.00000
H3 H 0.57697 0.21888 0.40327 1.00000
H4 H 0.63736 0.76730 0.96716 1.00000
H5 H 0.18668 0.71260 0.52661 1.00000
H6 H 0.17686 0.20901 0.01499 1.00000
H7 H 0.92011 0.65478 0.47188 1.00000
H8 H 0.90849 0.15459 0.96924 1.00000
O1 O 0.50586 0.75652 0.58485 1.00000
O2 O 0.50613 0.25410 0.08391 1.00000
O3 O 0.01184 0.34068 0.50540 1.00000
O4 O 0.93809 0.83317 0.00914 1.00000
O5 O 0.49270 0.04423 0.65212 1.00000
O6 O 0.49907 0.54025 0.14484 1.00000
O7 O 0.99239 0.90099 0.29584 1.00000
O8 O 0.01139 0.39665 0.78878 1.00000
O9 O 0.48282 0.29314 0.49619 1.00000
O10 O 0.47164 0.79335 0.99947 1.00000
O11 O 0.02141 0.74769 0.54695 1.00000
O12 O 0.01407 0.24763 0.03958 1.00000
O13 O 0.32742 0.96536 0.84630 1.00000
O14 O 0.33550 0.46814 0.34488 1.00000
O15 O 0.76835 0.97107 0.81664 1.00000
O16 O 0.77307 0.47096 0.31354 1.00000
O17 O 0.15066 0.09566 0.21194 1.00000
O18 O 0.18075 0.60876 0.73290 1.00000
O19 O 0.71244 0.06696 0.22885 1.00000
O20 O 0.74672 0.56257 0.71163 1.00000
