K3Zr2ScTa2O12
Alexandria ALEXAlex-ID: agm010764773 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_32_spg1
K4Zr5O12 KTaO3 ZrO2 Sc2O3
2024-05-30 19:16:09.740011
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010764773).
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 agm010764773
data_agm010764773
_cell_length_a 5.72436
_cell_length_b 5.96794
_cell_length_c 8.09537
_cell_angle_alpha 90.69054
_cell_angle_beta 90.22910
_cell_angle_gamma 90.81552
_cell_volume 276.50910
_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 0.49583 0.49953 0.75040 1.00000
K2 K 0.00633 0.98558 0.75003 1.00000
K3 K 0.51142 0.49030 0.25054 1.00000
Zr1 Zr 0.51234 0.99769 0.00517 1.00000
Zr2 Zr 0.00616 0.47491 0.50649 1.00000
Sc1 Sc 0.06686 0.85456 0.25010 1.00000
Ta1 Ta 0.50653 0.00076 0.49771 1.00000
Ta2 Ta 0.00583 0.48172 0.99354 1.00000
O1 O 0.51524 0.96485 0.73910 1.00000
O2 O 0.97059 0.54273 0.75901 1.00000
O3 O 0.40060 0.02877 0.25387 1.00000
O4 O 0.02310 0.50876 0.24565 1.00000
O5 O 0.24275 0.74939 0.02086 1.00000
O6 O 0.24355 0.24156 0.52759 1.00000
O7 O 0.71877 0.26487 0.49497 1.00000
O8 O 0.78851 0.79743 0.05730 1.00000
O9 O 0.73646 0.28515 0.00329 1.00000
O10 O 0.76795 0.80863 0.44094 1.00000
O11 O 0.24663 0.75989 0.47879 1.00000
O12 O 0.23455 0.26293 0.97465 1.00000
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