Ba6Sm2Zr(NiO2)12
Alexandria ALEXAlex-ID: agm010940800 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D12E24_6_spg12
Ba6(NiO3)5 Ba5Sm8Ni4O21 Ba2ZrO4 BaO NiO
2024-05-31 16:42:53.648875
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010940800).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010940800
data_agm010940800
_cell_length_a 14.15490
_cell_length_b 14.15490
_cell_length_c 5.55849
_cell_angle_alpha 84.54274
_cell_angle_beta 84.54274
_cell_angle_gamma 143.91688
_cell_volume 624.23498
_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 0.13798 0.86202 0.50000 1.00000
Ba2 Ba 0.80301 0.52270 0.17030 1.00000
Ba3 Ba 0.47730 0.19699 0.82970 1.00000
Ba4 Ba 0.52270 0.80301 0.17030 1.00000
Ba5 Ba 0.19699 0.47730 0.82970 1.00000
Ba6 Ba 0.86202 0.13798 0.50000 1.00000
Sm1 Sm 0.33510 0.33510 0.83212 1.00000
Sm2 Sm 0.66490 0.66490 0.16788 1.00000
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Ni1 Ni 0.60037 0.73639 0.66675 1.00000
Ni2 Ni 0.26361 0.39963 0.33325 1.00000
Ni3 Ni 0.93317 0.06683 0.00000 1.00000
Ni4 Ni 0.39963 0.26361 0.33325 1.00000
Ni5 Ni 0.06683 0.93317 0.00000 1.00000
Ni6 Ni 0.73639 0.60037 0.66675 1.00000
Ni7 Ni 0.45495 0.88090 0.66746 1.00000
Ni8 Ni 0.11910 0.54505 0.33254 1.00000
Ni9 Ni 0.78765 0.21235 0.00000 1.00000
Ni10 Ni 0.54505 0.11910 0.33254 1.00000
Ni11 Ni 0.21235 0.78765 0.00000 1.00000
Ni12 Ni 0.88090 0.45495 0.66746 1.00000
O1 O 0.44534 0.55466 0.50000 1.00000
O2 O 0.10718 0.20789 0.18283 1.00000
O3 O 0.79211 0.89282 0.81717 1.00000
O4 O 0.20789 0.10718 0.18283 1.00000
O5 O 0.89282 0.79211 0.81717 1.00000
O6 O 0.55466 0.44534 0.50000 1.00000
O7 O 0.20774 0.10663 0.65762 1.00000
O8 O 0.89337 0.79226 0.34238 1.00000
O9 O 0.55412 0.44588 0.00000 1.00000
O10 O 0.79226 0.89337 0.34238 1.00000
O11 O 0.44588 0.55412 0.00000 1.00000
O12 O 0.10663 0.20774 0.65762 1.00000
O13 O 0.52788 0.81310 0.67320 1.00000
O14 O 0.18690 0.47212 0.32680 1.00000
O15 O 0.85792 0.14208 0.00000 1.00000
O16 O 0.47212 0.18690 0.32680 1.00000
O17 O 0.14208 0.85792 0.00000 1.00000
O18 O 0.81310 0.52788 0.67320 1.00000
O19 O 0.39161 0.95753 0.66670 1.00000
O20 O 0.04247 0.60839 0.33330 1.00000
O21 O 0.71756 0.28244 0.00000 1.00000
O22 O 0.60839 0.04247 0.33330 1.00000
O23 O 0.28244 0.71756 0.00000 1.00000
O24 O 0.95753 0.39161 0.66670 1.00000
