K2CaNd4Nb2O12
Alexandria ALEXAlex-ID: agm005249486 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E12_49_spg8
KNd2NbO6 CaNb2O4 K3NbO4 CaO Nd2O3
2023-05-08 18:10:26.940028
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249486).
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
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# CIF generated by HEAS from Alexandria entry agm005249486
data_agm005249486
_cell_length_a 7.16884
_cell_length_b 7.16884
_cell_length_c 9.14322
_cell_angle_alpha 73.72474
_cell_angle_beta 73.72474
_cell_angle_gamma 48.31045
_cell_volume 333.93410
_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 0.88369 0.88369 0.49113 1.00000
K2 K 0.11430 0.11430 0.50775 1.00000
Ca1 Ca 0.34928 0.34928 0.97889 1.00000
Nd1 Nd 0.86906 0.86906 0.91238 1.00000
Nd2 Nd 0.43207 0.43207 0.23469 1.00000
Nd3 Nd 0.59695 0.59695 0.79338 1.00000
Nd4 Nd 0.10317 0.10317 0.07252 1.00000
Nb1 Nb 0.33772 0.33772 0.68437 1.00000
Nb2 Nb 0.67472 0.67472 0.28818 1.00000
O1 O 0.46318 0.00363 0.84332 1.00000
O2 O 0.32389 0.78620 0.28979 1.00000
O3 O 0.25546 0.73008 0.00194 1.00000
O4 O 0.67354 0.22728 0.72177 1.00000
O5 O 0.78620 0.32389 0.28979 1.00000
O6 O 0.73008 0.25546 0.00194 1.00000
O7 O 0.22728 0.67354 0.72177 1.00000
O8 O 0.52702 0.00662 0.15721 1.00000
O9 O 0.31946 0.31946 0.48905 1.00000
O10 O 0.68107 0.68107 0.49121 1.00000
O11 O 0.00662 0.52702 0.15721 1.00000
O12 O 0.00363 0.46318 0.84332 1.00000
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