CaY5(MoO6)2
Alexandria ALEXAlex-ID: agm005285937 · 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
AB2C5D12_19_spg1
CaMoO3 Y3MoO6 Y2O3
2023-05-08 14:06:09.534747
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285937).
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 agm005285937
data_agm005285937
_cell_length_a 5.82168
_cell_length_b 6.66652
_cell_length_c 8.73718
_cell_angle_alpha 75.21068
_cell_angle_beta 84.49297
_cell_angle_gamma 115.67506
_cell_volume 287.06619
_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
Ca1 Ca 0.98815 0.55812 0.00994 1.00000
Y1 Y 0.98248 0.47047 0.58851 1.00000
Y2 Y 0.48164 0.48585 0.30771 1.00000
Y3 Y 0.52821 0.58988 0.72524 1.00000
Y4 Y 0.80413 0.04219 0.35289 1.00000
Y5 Y 0.19408 0.00746 0.65690 1.00000
Mo1 Mo 0.74557 0.01046 0.97690 1.00000
Mo2 Mo 0.30444 0.10744 0.04294 1.00000
O1 O 0.87701 0.84106 0.16630 1.00000
O2 O 0.15670 0.21171 0.84440 1.00000
O3 O 0.63612 0.27290 0.82990 1.00000
O4 O 0.33665 0.81452 0.07898 1.00000
O5 O 0.43256 0.68860 0.46498 1.00000
O6 O 0.08676 0.24468 0.48259 1.00000
O7 O 0.60712 0.26645 0.47905 1.00000
O8 O 0.21452 0.67996 0.75718 1.00000
O9 O 0.21906 0.30791 0.15146 1.00000
O10 O 0.64844 0.19093 0.14772 1.00000
O11 O 0.78846 0.78396 0.85810 1.00000
O12 O 0.91187 0.77562 0.53367 1.00000
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