Ba4Tb2Ni6O13
Alexandria ALEXAlex-ID: agm010859243 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C6D13_1_spg69
Ba5Tb8Ni4O21 BaO NiO
2024-05-31 03:07:47.373616
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010859243).
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 agm010859243
data_agm010859243
_cell_length_a 12.21913
_cell_length_b 12.18485
_cell_length_c 5.66088
_cell_angle_alpha 76.92494
_cell_angle_beta 76.24991
_cell_angle_gamma 26.82515
_cell_volume 369.25536
_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 0.09194 0.10232 0.90806 1.00000
Ba2 Ba 0.60533 0.59143 0.39467 1.00000
Ba3 Ba 0.40857 0.39467 0.59143 1.00000
Ba4 Ba 0.89768 0.90806 0.10232 1.00000
Tb1 Tb 0.74274 0.75678 0.25726 1.00000
Tb2 Tb 0.24322 0.25726 0.75678 1.00000
Ni1 Ni 0.66429 0.67685 0.82884 1.00000
Ni2 Ni 0.17116 0.16998 0.33571 1.00000
Ni3 Ni 0.83002 0.82884 0.67685 1.00000
Ni4 Ni 0.32315 0.33571 0.16998 1.00000
Ni5 Ni 0.98545 0.01455 0.47637 1.00000
Ni6 Ni 0.52363 0.47637 0.01455 1.00000
O1 O 0.54715 0.60952 0.89650 1.00000
O2 O 0.10350 0.05317 0.45285 1.00000
O3 O 0.94683 0.89650 0.60952 1.00000
O4 O 0.39048 0.45285 0.05317 1.00000
O5 O 0.95072 0.41601 0.04928 1.00000
O6 O 0.41997 0.96108 0.58003 1.00000
O7 O 0.45628 0.91739 0.08772 1.00000
O8 O 0.91228 0.46138 0.54372 1.00000
O9 O 0.03892 0.58003 0.96108 1.00000
O10 O 0.58399 0.04928 0.41601 1.00000
O11 O 0.53862 0.08772 0.91739 1.00000
O12 O 0.08261 0.54372 0.46138 1.00000
O13 O 0.79891 0.20109 0.20109 1.00000
