Ba2Nd2Zr3NiO12
Alexandria ALEXAlex-ID: agm010822007 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_8_spg14
Nd4Zr3O12 BaZrO3 Nd2O3 NiO
2024-11-10 16:08:04.240927
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010822007).
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 agm010822007
data_agm010822007
_cell_length_a 5.82017
_cell_length_b 5.96560
_cell_length_c 16.48802
_cell_angle_alpha 89.76915
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 572.47374
_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 0.00340 0.00182 0.12805 1.00000
Ba2 Ba 0.49660 0.50182 0.12805 1.00000
Ba3 Ba 0.50340 0.49818 0.87195 1.00000
Ba4 Ba 0.99660 0.99818 0.87195 1.00000
Nd1 Nd 0.00624 0.07452 0.60567 1.00000
Nd2 Nd 0.49376 0.57452 0.60567 1.00000
Nd3 Nd 0.50624 0.42548 0.39433 1.00000
Nd4 Nd 0.99376 0.92548 0.39433 1.00000
Zr1 Zr 0.00000 0.50000 0.00000 1.00000
Zr2 Zr 0.50692 0.01868 0.73740 1.00000
Zr3 Zr 0.50000 0.00000 0.00000 1.00000
Zr4 Zr 0.49308 0.98132 0.26260 1.00000
Zr5 Zr 0.99308 0.51868 0.73740 1.00000
Zr6 Zr 0.00692 0.48132 0.26260 1.00000
Ni1 Ni 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.50000 0.50000 1.00000
O1 O 0.03930 0.50732 0.86909 1.00000
O2 O 0.10409 0.52939 0.38162 1.00000
O3 O 0.21222 0.79825 0.71433 1.00000
O4 O 0.18853 0.81464 0.52258 1.00000
O5 O 0.20703 0.78160 0.24534 1.00000
O6 O 0.25589 0.74415 0.01005 1.00000
O7 O 0.28778 0.29825 0.71433 1.00000
O8 O 0.31147 0.31464 0.52258 1.00000
O9 O 0.29297 0.28160 0.24534 1.00000
O10 O 0.24411 0.24415 0.01005 1.00000
O11 O 0.46070 0.00732 0.86909 1.00000
O12 O 0.39591 0.02939 0.38162 1.00000
O13 O 0.53930 0.99268 0.13091 1.00000
O14 O 0.60409 0.97061 0.61838 1.00000
O15 O 0.75589 0.75585 0.98995 1.00000
O16 O 0.70703 0.71840 0.75466 1.00000
O17 O 0.68853 0.68536 0.47742 1.00000
O18 O 0.71222 0.70175 0.28567 1.00000
O19 O 0.74411 0.25585 0.98995 1.00000
O20 O 0.79297 0.21840 0.75466 1.00000
O21 O 0.81147 0.18536 0.47742 1.00000
O22 O 0.78778 0.20175 0.28567 1.00000
O23 O 0.89591 0.47061 0.61838 1.00000
O24 O 0.96070 0.49268 0.13091 1.00000
