BaNa3HfNb3O12
Alexandria ALEXAlex-ID: agm010489486 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D3E12_7_spg148
NaNbO3 BaHfO3
2024-11-17 07:57:46.666901
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010489486).
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 agm010489486
data_agm010489486
_cell_length_a 6.96724
_cell_length_b 6.96724
_cell_length_c 6.96724
_cell_angle_alpha 109.43579
_cell_angle_beta 109.43579
_cell_angle_gamma 109.43579
_cell_volume 260.69276
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Na1 Na 0.50000 0.00000 0.50000 1.00000
Na2 Na 0.00000 0.50000 0.50000 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Nb1 Nb 0.50000 0.00000 0.00000 1.00000
Nb2 Nb 0.00000 0.50000 0.00000 1.00000
Nb3 Nb 0.00000 0.00000 0.50000 1.00000
O1 O 0.21085 0.27151 0.49407 1.00000
O2 O 0.78234 0.27708 0.05947 1.00000
O3 O 0.27708 0.05947 0.78234 1.00000
O4 O 0.27151 0.49407 0.21085 1.00000
O5 O 0.94053 0.21766 0.72292 1.00000
O6 O 0.49407 0.21085 0.27151 1.00000
O7 O 0.50593 0.78915 0.72849 1.00000
O8 O 0.05947 0.78234 0.27708 1.00000
O9 O 0.78915 0.72849 0.50593 1.00000
O10 O 0.21766 0.72292 0.94053 1.00000
O11 O 0.72292 0.94053 0.21766 1.00000
O12 O 0.72849 0.50593 0.78915 1.00000
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