Ti(MoO4)2
Alexandria ALEXAlex-ID: agm002176038 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_3_spg164
TiMoO5 MoO3
2018-06-17 05:34:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002176038).
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 agm002176038
data_agm002176038
_cell_length_a 5.72962
_cell_length_b 5.72962
_cell_length_c 6.45871
_cell_angle_alpha 90.00707
_cell_angle_beta 89.99310
_cell_angle_gamma 120.00262
_cell_volume 183.61868
_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 0.66660 0.33341 0.73014 1.00000
Mo2 Mo 0.33340 0.66659 0.26985 1.00000
O1 O 0.33317 0.66685 0.53747 1.00000
O2 O 0.66683 0.33315 0.46253 1.00000
O3 O 0.16093 0.32129 0.17551 1.00000
O4 O 0.83907 0.67871 0.82449 1.00000
O5 O 0.83908 0.16094 0.82512 1.00000
O6 O 0.16092 0.83906 0.17488 1.00000
O7 O 0.67869 0.83905 0.17549 1.00000
O8 O 0.32130 0.16095 0.82451 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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