NdTa2O6
Alexandria ALEXAlex-ID: agm005709223 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_127_spg12
NdTa3O9 NdTaO4 Ta
2023-07-09 02:22:25.742116
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709223).
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 agm005709223
data_agm005709223
_cell_length_a 3.88038
_cell_length_b 7.50391
_cell_length_c 6.13370
_cell_angle_alpha 99.75871
_cell_angle_beta 108.44029
_cell_angle_gamma 90.00001
_cell_volume 166.70448
_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
Nd1 Nd 0.00000 0.50000 0.00000 1.00000
Ta1 Ta 0.25561 0.18314 0.51122 1.00000
Ta2 Ta 0.74439 0.81686 0.48878 1.00000
O1 O 0.12654 0.28864 0.25308 1.00000
O2 O 0.23112 0.89670 0.46224 1.00000
O3 O 0.76888 0.10330 0.53776 1.00000
O4 O 0.39784 0.35487 0.79569 1.00000
O5 O 0.60216 0.64513 0.20431 1.00000
O6 O 0.87346 0.71136 0.74692 1.00000
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