Ba(WO3)6
Alexandria ALEXAlex-ID: agm005284517 · 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
AB6C18_13_spg12
BaWO4 WO2 WO3
2023-03-30 03:09:46.544645
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284517).
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 agm005284517
data_agm005284517
_cell_length_a 10.90920
_cell_length_b 10.90920
_cell_length_c 8.99939
_cell_angle_alpha 89.96876
_cell_angle_beta 89.96876
_cell_angle_gamma 41.69593
_cell_volume 712.42002
_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 0.87483 0.87483 0.08810 1.00000
Ba2 Ba 0.12517 0.12517 0.91190 1.00000
W1 W 0.46883 0.96826 0.20590 1.00000
W2 W 0.28464 0.77905 0.20540 1.00000
W3 W 0.96826 0.46883 0.20590 1.00000
W4 W 0.77905 0.28464 0.20540 1.00000
W5 W 0.12671 0.62355 0.43510 1.00000
W6 W 0.62355 0.12671 0.43510 1.00000
W7 W 0.87329 0.37645 0.56490 1.00000
W8 W 0.37645 0.87329 0.56490 1.00000
W9 W 0.22095 0.71536 0.79460 1.00000
W10 W 0.53117 0.03174 0.79410 1.00000
W11 W 0.03174 0.53117 0.79410 1.00000
W12 W 0.71536 0.22095 0.79460 1.00000
O1 O 0.37701 0.87324 0.14402 1.00000
O2 O 0.87324 0.37701 0.14402 1.00000
O3 O 0.21480 0.21480 0.19824 1.00000
O4 O 0.72113 0.72113 0.20328 1.00000
O5 O 0.53168 0.53168 0.21033 1.00000
O6 O 0.03324 0.03324 0.18978 1.00000
O7 O 0.18424 0.69969 0.27550 1.00000
O8 O 0.69969 0.18424 0.27550 1.00000
O9 O 0.55601 0.06082 0.27546 1.00000
O10 O 0.06082 0.55601 0.27546 1.00000
O11 O 0.30436 0.81690 0.41033 1.00000
O12 O 0.87281 0.87281 0.42212 1.00000
O13 O 0.37745 0.37745 0.43173 1.00000
O14 O 0.44059 0.93833 0.41071 1.00000
O15 O 0.93833 0.44059 0.41071 1.00000
O16 O 0.81690 0.30436 0.41033 1.00000
O17 O 0.62255 0.62255 0.56827 1.00000
O18 O 0.12719 0.12719 0.57788 1.00000
O19 O 0.69564 0.18310 0.58967 1.00000
O20 O 0.55941 0.06167 0.58929 1.00000
O21 O 0.18310 0.69564 0.58967 1.00000
O22 O 0.06167 0.55941 0.58929 1.00000
O23 O 0.44399 0.93918 0.72454 1.00000
O24 O 0.30031 0.81576 0.72450 1.00000
O25 O 0.93918 0.44399 0.72454 1.00000
O26 O 0.81576 0.30031 0.72450 1.00000
O27 O 0.27887 0.27887 0.79672 1.00000
O28 O 0.96676 0.96676 0.81022 1.00000
O29 O 0.46832 0.46832 0.78967 1.00000
O30 O 0.78520 0.78520 0.80176 1.00000
O31 O 0.12676 0.62299 0.85598 1.00000
O32 O 0.62299 0.12676 0.85598 1.00000
O33 O 0.50000 0.00000 0.00000 1.00000
O34 O 0.74614 0.25386 0.00000 1.00000
O35 O 0.00000 0.50000 0.00000 1.00000
O36 O 0.25386 0.74614 0.00000 1.00000
