K2NdTa2O7
Alexandria ALEXAlex-ID: agm002304635 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_13_spg12
K3TaO4 Nd3TaO7 KTaO3 Ta
2019-01-17 13:44:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002304635).
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 agm002304635
data_agm002304635
_cell_length_a 4.02477
_cell_length_b 4.02477
_cell_length_c 11.31425
_cell_angle_alpha 100.23823
_cell_angle_beta 100.23823
_cell_angle_gamma 90.00387
_cell_volume 177.39167
_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 0.80720 0.80720 0.61418 1.00000
K2 K 0.19280 0.19280 0.38582 1.00000
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.31913 0.31913 0.63794 1.00000
O3 O 0.68087 0.68087 0.36206 1.00000
O4 O 0.41920 0.91919 0.83824 1.00000
O5 O 0.91919 0.41920 0.83824 1.00000
O6 O 0.08081 0.58080 0.16176 1.00000
O7 O 0.58080 0.08081 0.16176 1.00000
Ta1 Ta 0.59526 0.59526 0.19069 1.00000
Ta2 Ta 0.40474 0.40474 0.80931 1.00000
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