ZnMo3O14
Alexandria ALEXAlex-ID: agm005280154 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C14_11_spg44
ZnMoO4 ZnO6 MoO3
2023-05-08 02:07:35.275969
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005280154).
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
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# CIF generated by HEAS from Alexandria entry agm005280154
data_agm005280154
_cell_length_a 10.40612
_cell_length_b 10.40612
_cell_length_c 10.40612
_cell_angle_alpha 159.27838
_cell_angle_beta 127.69536
_cell_angle_gamma 56.85405
_cell_volume 314.21599
_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
Zn1 Zn 0.37933 0.87933 0.50000 1.00000
Mo1 Mo 0.21199 0.01454 0.19745 1.00000
Mo2 Mo 0.81709 0.01454 0.80255 1.00000
Mo3 Mo 0.87611 0.37611 0.50000 1.00000
O1 O 0.14318 0.49167 0.65151 1.00000
O2 O 0.84016 0.49167 0.34849 1.00000
O3 O 0.91246 0.91246 0.00000 1.00000
O4 O 0.05839 0.05839 0.00000 1.00000
O5 O 0.33989 0.33989 0.00000 1.00000
O6 O 0.60688 0.60688 0.00000 1.00000
O7 O 0.26707 0.93984 0.32723 1.00000
O8 O 0.39533 0.09208 0.30325 1.00000
O9 O 0.78883 0.09208 0.69675 1.00000
O10 O 0.61262 0.93984 0.67277 1.00000
O11 O 0.96734 0.31906 0.64828 1.00000
O12 O 0.67079 0.31906 0.35172 1.00000
O13 O 0.26233 0.69578 0.56654 1.00000
O14 O 0.12924 0.69578 0.43346 1.00000
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