KCu2H3(SeO5)2
Alexandria ALEXAlex-ID: agm006296147 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E10_8_spg2
CuH2SeO5 K2Cu(SeO4)2 CuO H2O
2025-01-18 09:12:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006296147).
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 agm006296147
data_agm006296147
_cell_length_a 5.72189
_cell_length_b 7.78680
_cell_length_c 10.40816
_cell_angle_alpha 107.33105
_cell_angle_beta 93.00118
_cell_angle_gamma 98.72800
_cell_volume 435.21254
_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 0.00000 0.00000 0.50000 1.00000
K2 K 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.75893 0.74338 0.74516 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
Cu3 Cu 0.24107 0.25662 0.25484 1.00000
Cu4 Cu 0.50000 0.00000 0.00000 1.00000
H1 H 0.54194 0.04107 0.26104 1.00000
H2 H 0.04350 0.53896 0.74318 1.00000
H3 H 0.45806 0.95893 0.73896 1.00000
H4 H 0.95650 0.46104 0.25682 1.00000
H5 H 0.29420 0.77228 0.75012 1.00000
H6 H 0.70580 0.22772 0.24988 1.00000
Se1 Se 0.52920 0.31450 0.60755 1.00000
Se2 Se 0.02283 0.82189 0.10393 1.00000
Se3 Se 0.47080 0.68550 0.39245 1.00000
Se4 Se 0.97717 0.17811 0.89607 1.00000
O1 O 0.31014 0.31855 0.49630 1.00000
O2 O 0.80269 0.82835 0.99272 1.00000
O3 O 0.68986 0.68145 0.50370 1.00000
O4 O 0.19731 0.17165 0.00728 1.00000
O5 O 0.54591 0.13753 0.21569 1.00000
O6 O 0.04825 0.63482 0.69857 1.00000
O7 O 0.45409 0.86247 0.78431 1.00000
O8 O 0.95175 0.36518 0.30143 1.00000
O9 O 0.45810 0.13808 0.66387 1.00000
O10 O 0.95569 0.64102 0.15467 1.00000
O11 O 0.54190 0.86192 0.33613 1.00000
O12 O 0.04431 0.35898 0.84533 1.00000
O13 O 0.78382 0.29593 0.53186 1.00000
O14 O 0.27878 0.80373 0.02705 1.00000
O15 O 0.06446 0.01277 0.24049 1.00000
O16 O 0.57117 0.50964 0.74162 1.00000
O17 O 0.21618 0.70407 0.46814 1.00000
O18 O 0.72122 0.19627 0.97295 1.00000
O19 O 0.93554 0.98723 0.75951 1.00000
O20 O 0.42883 0.49036 0.25838 1.00000
