Na3Ho5Zr8O26
Alexandria ALEXAlex-ID: agm010624317 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C8D26_0_spg1
Ho4Zr3O12 Na2ZrO3 NaO4 ZrO2
2024-05-31 19:33:11.980916
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010624317).
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 agm010624317
data_agm010624317
_cell_length_a 5.60243
_cell_length_b 5.74328
_cell_length_c 19.10108
_cell_angle_alpha 97.54006
_cell_angle_beta 89.91131
_cell_angle_gamma 89.30511
_cell_volume 609.23948
_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
Na1 Na 0.24772 0.99696 0.50171 1.00000
Na2 Na 0.75655 0.50491 0.49641 1.00000
Na3 Na 0.25740 0.49071 0.48878 1.00000
Ho1 Ho 0.02415 0.32189 0.76732 1.00000
Ho2 Ho 0.51799 0.17537 0.22072 1.00000
Ho3 Ho 0.48146 0.89350 0.76494 1.00000
Ho4 Ho 0.02644 0.44414 0.99589 1.00000
Ho5 Ho 0.97989 0.67026 0.21879 1.00000
Zr1 Zr 0.00197 0.16527 0.33163 1.00000
Zr2 Zr 0.99701 0.05575 0.10381 1.00000
Zr3 Zr 0.51949 0.48068 0.89835 1.00000
Zr4 Zr 0.49339 0.57256 0.10569 1.00000
Zr5 Zr 0.97772 0.94630 0.89534 1.00000
Zr6 Zr 0.00396 0.80389 0.66264 1.00000
Zr7 Zr 0.51016 0.32542 0.65895 1.00000
Zr8 Zr 0.49401 0.67280 0.33188 1.00000
O1 O 0.24873 0.08382 0.67723 1.00000
O2 O 0.74878 0.07845 0.69929 1.00000
O3 O 0.84695 0.29994 0.87629 1.00000
O4 O 0.28947 0.20060 0.92430 1.00000
O5 O 0.00044 0.22793 0.43432 1.00000
O6 O 0.40776 0.30279 0.80260 1.00000
O7 O 0.13260 0.05374 0.20903 1.00000
O8 O 0.89739 0.07242 0.00061 1.00000
O9 O 0.50069 0.30688 0.55889 1.00000
O10 O 0.18324 0.66723 0.91797 1.00000
O11 O 0.66043 0.77766 0.86003 1.00000
O12 O 0.32431 0.33785 0.32699 1.00000
O13 O 0.79001 0.43208 0.29074 1.00000
O14 O 0.76245 0.57587 0.70571 1.00000
O15 O 0.26630 0.58714 0.70145 1.00000
O16 O 0.77595 0.36116 0.14100 1.00000
O17 O 0.27130 0.27087 0.08018 1.00000
O18 O 0.50568 0.71650 0.43425 1.00000
O19 O 0.09286 0.94154 0.79401 1.00000
O20 O 0.36579 0.54882 0.21067 1.00000
O21 O 0.63807 0.54500 0.00352 1.00000
O22 O 0.01806 0.73560 0.56234 1.00000
O23 O 0.15633 0.72187 0.08539 1.00000
O24 O 0.69613 0.86804 0.14512 1.00000
O25 O 0.70457 0.93486 0.29212 1.00000
O26 O 0.16583 0.83094 0.32309 1.00000
