Ba12Zr3Ni5O24
Alexandria ALEXAlex-ID: agm017183143 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C12D24_0_spg5
Ba6(NiO3)5 Ba2ZrO4 BaO NiO
2024-11-06 12:21:57.616460
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017183143).
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 agm017183143
data_agm017183143
_cell_length_a 7.10044
_cell_length_b 7.10044
_cell_length_c 13.98525
_cell_angle_alpha 85.58614
_cell_angle_beta 85.58614
_cell_angle_gamma 93.46938
_cell_volume 699.33998
_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 0.11277 0.88723 0.50000 1.00000
Ba2 Ba 0.11832 0.88168 0.00000 1.00000
Ba3 Ba 0.39078 0.24986 0.32076 1.00000
Ba4 Ba 0.37933 0.25261 0.81271 1.00000
Ba5 Ba 0.74739 0.62067 0.18729 1.00000
Ba6 Ba 0.75014 0.60922 0.67924 1.00000
Ba7 Ba 0.62176 0.74423 0.43825 1.00000
Ba8 Ba 0.62257 0.75255 0.93250 1.00000
Ba9 Ba 0.25577 0.37824 0.56175 1.00000
Ba10 Ba 0.24745 0.37743 0.06750 1.00000
Ba11 Ba 0.87763 0.12170 0.25804 1.00000
Ba12 Ba 0.87830 0.12237 0.74196 1.00000
Zr1 Zr 0.74945 0.25055 0.00000 1.00000
Zr2 Zr 0.25253 0.75413 0.25249 1.00000
Zr3 Zr 0.24587 0.74747 0.74751 1.00000
Ni1 Ni 0.99851 0.49479 0.37664 1.00000
Ni2 Ni 0.99810 0.50045 0.87437 1.00000
Ni3 Ni 0.50521 0.00149 0.62336 1.00000
Ni4 Ni 0.49955 0.00190 0.12563 1.00000
Ni5 Ni 0.74802 0.25198 0.50000 1.00000
O1 O 0.03616 0.22330 0.41970 1.00000
O2 O 0.02355 0.21433 0.92814 1.00000
O3 O 0.71637 0.40514 0.36289 1.00000
O4 O 0.70985 0.39794 0.86389 1.00000
O5 O 0.91781 0.52571 0.50798 1.00000
O6 O 0.89600 0.52235 0.02000 1.00000
O7 O 0.52097 0.89896 0.27085 1.00000
O8 O 0.52301 0.90207 0.75974 1.00000
O9 O 0.39297 0.70720 0.61390 1.00000
O10 O 0.38975 0.70793 0.11619 1.00000
O11 O 0.21081 0.02623 0.17984 1.00000
O12 O 0.21658 0.02217 0.67483 1.00000
O13 O 0.97783 0.78342 0.32517 1.00000
O14 O 0.97377 0.78919 0.82016 1.00000
O15 O 0.29280 0.60703 0.38610 1.00000
O16 O 0.29207 0.61025 0.88381 1.00000
O17 O 0.09793 0.47699 0.24026 1.00000
O18 O 0.10104 0.47903 0.72915 1.00000
O19 O 0.47429 0.08219 0.49202 1.00000
O20 O 0.47765 0.10400 0.98000 1.00000
O21 O 0.60206 0.29015 0.13611 1.00000
O22 O 0.59486 0.28363 0.63711 1.00000
O23 O 0.77670 0.96384 0.58030 1.00000
O24 O 0.78567 0.97645 0.07186 1.00000
