ScMo3O8
Alexandria ALEXAlex-ID: agm005264697 · 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
AB3C8_151_spg5
Sc2(MoO4)3 MoO2 Sc2O3
2023-05-05 09:02:59.541197
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264697).
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 agm005264697
data_agm005264697
_cell_length_a 4.55082
_cell_length_b 6.09809
_cell_length_c 6.21420
_cell_angle_alpha 119.40153
_cell_angle_beta 91.11515
_cell_angle_gamma 90.26050
_cell_volume 150.19259
_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
Sc1 Sc 0.25769 0.65612 0.31404 1.00000
Mo1 Mo 0.72989 0.17864 0.84356 1.00000
Mo2 Mo 0.76490 0.67812 0.82481 1.00000
Mo3 Mo 0.74348 0.16399 0.33706 1.00000
O1 O 0.51737 0.99882 0.50470 1.00000
O2 O 0.96859 0.34955 0.67984 1.00000
O3 O 0.98570 0.83458 0.68387 1.00000
O4 O 0.97795 0.83433 0.16354 1.00000
O5 O 0.51028 0.50295 0.98623 1.00000
O6 O 0.51270 0.98346 0.99746 1.00000
O7 O 0.51563 0.49643 0.50264 1.00000
O8 O 0.97672 0.32508 0.16433 1.00000
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