Ba2Nd2Hf2Si8NiO26
Alexandria ALEXAlex-ID: agm010266502 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E8F26_0_spg5
Nd2Si2O7 BaHf(SiO3)3 NiO
2025-02-21 02:11:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010266502).
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 agm010266502
data_agm010266502
_cell_length_a 7.31258
_cell_length_b 7.31258
_cell_length_c 11.96436
_cell_angle_alpha 75.92233
_cell_angle_beta 104.07767
_cell_angle_gamma 95.09682
_cell_volume 601.62830
_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 0.99573 0.49933 0.99879 1.00000
Ba2 Ba 0.49933 0.99573 0.00121 1.00000
Nd1 Nd 0.17015 0.81265 0.45751 1.00000
Nd2 Nd 0.81265 0.17015 0.54249 1.00000
Hf1 Hf 0.05002 0.94894 0.13570 1.00000
Hf2 Hf 0.94894 0.05002 0.86430 1.00000
Si1 Si 0.79791 0.19435 0.24734 1.00000
Si2 Si 0.19435 0.79791 0.75266 1.00000
Si3 Si 0.37479 0.61340 0.24186 1.00000
Si4 Si 0.61340 0.37479 0.75814 1.00000
Si5 Si 0.81098 0.57793 0.29812 1.00000
Si6 Si 0.40367 0.20392 0.28385 1.00000
Si7 Si 0.20392 0.40367 0.71615 1.00000
Si8 Si 0.57793 0.81098 0.70188 1.00000
Ni1 Ni 0.40329 0.40329 0.50000 1.00000
O1 O 0.86185 0.86185 0.00000 1.00000
O2 O 0.13796 0.13796 0.00000 1.00000
O3 O 0.89664 0.08862 0.38103 1.00000
O4 O 0.08862 0.89664 0.61897 1.00000
O5 O 0.25141 0.76485 0.13232 1.00000
O6 O 0.76485 0.25141 0.86768 1.00000
O7 O 0.85116 0.48151 0.43662 1.00000
O8 O 0.49947 0.23581 0.41513 1.00000
O9 O 0.23581 0.49947 0.58487 1.00000
O10 O 0.48151 0.85116 0.56338 1.00000
O11 O 0.83726 0.42741 0.21835 1.00000
O12 O 0.56342 0.15546 0.21872 1.00000
O13 O 0.15546 0.56342 0.78128 1.00000
O14 O 0.42741 0.83726 0.78165 1.00000
O15 O 0.30894 0.40745 0.20280 1.00000
O16 O 0.59653 0.66230 0.23465 1.00000
O17 O 0.66230 0.59653 0.76535 1.00000
O18 O 0.40745 0.30894 0.79720 1.00000
O19 O 0.95650 0.75708 0.27096 1.00000
O20 O 0.24053 0.03804 0.28035 1.00000
O21 O 0.03804 0.24053 0.71965 1.00000
O22 O 0.75708 0.95650 0.72904 1.00000
O23 O 0.33443 0.61395 0.36864 1.00000
O24 O 0.61395 0.33443 0.63136 1.00000
O25 O 0.85610 0.13756 0.13733 1.00000
O26 O 0.13756 0.85610 0.86267 1.00000
