Ca2YbMoO6
Alexandria ALEXAlex-ID: agm002298652 · 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
ABC2D6_17_spg2
Ca3MoO6 YbMoO4 YbO
2018-10-15 11:23:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298652).
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 agm002298652
data_agm002298652
_cell_length_a 5.76427
_cell_length_b 5.67423
_cell_length_c 5.79530
_cell_angle_alpha 59.50854
_cell_angle_beta 60.16951
_cell_angle_gamma 59.45684
_cell_volume 133.14225
_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 0.50003 0.00000 1.00000 1.00000
Yb1 Yb 0.00004 0.50000 0.50000 1.00000
Ca1 Ca 0.75283 0.27798 0.21684 1.00000
Ca2 Ca 0.24740 0.72202 0.78316 1.00000
O1 O 0.80595 0.70266 0.15779 1.00000
O2 O 0.66672 0.29693 0.84257 1.00000
O3 O 0.19414 0.29742 0.84217 1.00000
O4 O 0.33341 0.70298 0.15748 1.00000
O5 O 0.27779 0.09776 0.34619 1.00000
O6 O 0.72203 0.90224 0.65381 1.00000
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