K3HfZn2O6
Alexandria ALEXAlex-ID: agm004624924 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_221_spg12
K2O3 K2HfO3 K2Zn3O4 ZnO
2022-06-28 11:57:03.280022
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004624924).
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 agm004624924
data_agm004624924
_cell_length_a 5.62819
_cell_length_b 5.62819
_cell_length_c 6.38714
_cell_angle_alpha 97.71325
_cell_angle_beta 97.71325
_cell_angle_gamma 121.31505
_cell_volume 166.23858
_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 0.17432 0.82568 0.50000 1.00000
K2 K 0.82568 0.17432 0.50000 1.00000
K3 K 0.50000 0.50000 0.50000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.33475 0.66525 0.00000 1.00000
Zn2 Zn 0.66525 0.33475 0.00000 1.00000
O1 O 0.93010 0.61186 0.82239 1.00000
O2 O 0.74535 0.74535 0.19101 1.00000
O3 O 0.06990 0.38814 0.17761 1.00000
O4 O 0.61186 0.93010 0.82239 1.00000
O5 O 0.25465 0.25465 0.80899 1.00000
O6 O 0.38814 0.06990 0.17761 1.00000
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