K2ZrTiO5
Alexandria ALEXAlex-ID: agm005149802 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
K2TiO3 ZrO2
2023-01-17 13:13:24.447004
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149802).
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 agm005149802
data_agm005149802
_cell_length_a 3.35394
_cell_length_b 6.66593
_cell_length_c 13.18446
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.57062
_cell_volume 285.28662
_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 0.83107 0.66214 0.79537 1.00000
K2 K 0.07254 0.14509 0.67636 1.00000
K3 K 0.16893 0.33786 0.29537 1.00000
K4 K 0.92746 0.85491 0.17636 1.00000
Zr1 Zr 0.77634 0.55269 0.52788 1.00000
Zr2 Zr 0.22366 0.44731 0.02788 1.00000
Ti1 Ti 0.51974 0.03947 0.94420 1.00000
Ti2 Ti 0.48026 0.96053 0.44420 1.00000
O1 O 0.37665 0.75330 0.99388 1.00000
O2 O 0.68277 0.36553 0.92976 1.00000
O3 O 0.49435 0.98870 0.81425 1.00000
O4 O 0.27489 0.54978 0.62998 1.00000
O5 O 0.95100 0.90201 0.51229 1.00000
O6 O 0.62335 0.24670 0.49388 1.00000
O7 O 0.31723 0.63447 0.42976 1.00000
O8 O 0.50565 0.01130 0.31425 1.00000
O9 O 0.72511 0.45022 0.12998 1.00000
O10 O 0.04900 0.09799 0.01229 1.00000
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