MoW11O36
Alexandria ALEXAlex-ID: agm005266244 · 空间群: Pmmm (#47)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB11C36_0_spg47
MoO3 WO3
2024-10-12 14:04:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266244).
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 agm005266244
data_agm005266244
_cell_length_a 3.86077
_cell_length_b 7.50572
_cell_length_c 25.98736
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 753.05871
_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
Mo1 Mo 0.00000 0.00000 0.50000 1.00000
W1 W 0.00000 0.50000 0.25008 1.00000
W2 W 0.00000 0.50000 0.74992 1.00000
W3 W 0.00000 0.25000 0.12502 1.00000
W4 W 0.00000 0.75000 0.87498 1.00000
W5 W 0.00000 0.75000 0.12502 1.00000
W6 W 0.00000 0.25000 0.87498 1.00000
W7 W 0.00000 0.00000 0.00000 1.00000
W8 W 0.00000 0.25005 0.37517 1.00000
W9 W 0.00000 0.74995 0.62483 1.00000
W10 W 0.00000 0.74995 0.37517 1.00000
W11 W 0.00000 0.25005 0.62483 1.00000
O1 O 0.00000 0.50000 0.10684 1.00000
O2 O 0.00000 0.50000 0.89316 1.00000
O3 O 0.00000 0.00000 0.14320 1.00000
O4 O 0.00000 0.00000 0.85680 1.00000
O5 O 0.00000 0.32048 0.19666 1.00000
O6 O 0.00000 0.67952 0.80334 1.00000
O7 O 0.00000 0.67952 0.19666 1.00000
O8 O 0.00000 0.32048 0.80334 1.00000
O9 O 0.00000 0.17851 0.44665 1.00000
O10 O 0.00000 0.82149 0.55335 1.00000
O11 O 0.00000 0.82149 0.44665 1.00000
O12 O 0.00000 0.17851 0.55335 1.00000
O13 O 0.50000 0.00000 0.00000 1.00000
O14 O 0.00000 0.50000 0.39344 1.00000
O15 O 0.00000 0.50000 0.60656 1.00000
O16 O 0.00000 0.00000 0.35701 1.00000
O17 O 0.00000 0.00000 0.64299 1.00000
O18 O 0.00000 0.32038 0.30352 1.00000
O19 O 0.00000 0.67962 0.69648 1.00000
O20 O 0.00000 0.67962 0.30352 1.00000
O21 O 0.00000 0.32038 0.69648 1.00000
O22 O 0.00000 0.17956 0.05342 1.00000
O23 O 0.00000 0.82044 0.94658 1.00000
O24 O 0.00000 0.82044 0.05342 1.00000
O25 O 0.00000 0.17956 0.94658 1.00000
O26 O 0.50000 0.25009 0.37527 1.00000
O27 O 0.50000 0.74991 0.62473 1.00000
O28 O 0.50000 0.74991 0.37527 1.00000
O29 O 0.50000 0.25009 0.62473 1.00000
O30 O 0.50000 0.50000 0.25013 1.00000
O31 O 0.50000 0.50000 0.74987 1.00000
O32 O 0.50000 0.25000 0.12504 1.00000
O33 O 0.50000 0.75000 0.87496 1.00000
O34 O 0.50000 0.75000 0.12504 1.00000
O35 O 0.50000 0.25000 0.87496 1.00000
O36 O 0.50000 0.00000 0.50000 1.00000
