Ac2ScMoO8
Alexandria ALEXAlex-ID: agm004902804 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_486_spg2
AcScO3 AcO3 Ac2(MoO4)3
2023-01-07 21:02:17.294391
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004902804).
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 agm004902804
data_agm004902804
_cell_length_a 6.24686
_cell_length_b 5.79517
_cell_length_c 6.29931
_cell_angle_alpha 103.02886
_cell_angle_beta 76.34662
_cell_angle_gamma 111.99918
_cell_volume 203.07623
_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
Ac1 Ac 0.34193 0.59962 0.80133 1.00000
Ac2 Ac 0.65807 0.40038 0.19867 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
O1 O 0.06985 0.78754 0.15850 1.00000
O2 O 0.68020 0.76615 0.01707 1.00000
O3 O 0.91019 0.18157 0.28649 1.00000
O4 O 0.93015 0.21246 0.84150 1.00000
O5 O 0.31980 0.23385 0.98293 1.00000
O6 O 0.08981 0.81843 0.71351 1.00000
O7 O 0.67634 0.73440 0.51584 1.00000
O8 O 0.32366 0.26560 0.48416 1.00000
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