CaUCoO6
Alexandria ALEXAlex-ID: agm005083116 · 空间群: P4_2nm (#102)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_13_spg102
Co3O4 CaUO4 CaO10 UO3
2022-08-09 06:52:23.386971
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005083116).
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 agm005083116
data_agm005083116
_cell_length_a 4.87778
_cell_length_b 4.87778
_cell_length_c 9.67717
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 230.24602
_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 0.50000 0.50000 0.50543 1.00000
Ca2 Ca 0.00000 0.00000 0.00543 1.00000
U1 U 0.50000 0.50000 0.16822 1.00000
U2 U 0.00000 0.00000 0.66822 1.00000
Co1 Co 0.50000 0.50000 0.83396 1.00000
Co2 Co 0.00000 0.00000 0.33396 1.00000
O1 O 0.17146 0.82854 0.48750 1.00000
O2 O 0.82854 0.17146 0.48750 1.00000
O3 O 0.32854 0.32854 0.98750 1.00000
O4 O 0.67146 0.67146 0.98750 1.00000
O5 O 0.19999 0.80001 0.19280 1.00000
O6 O 0.80001 0.19999 0.19280 1.00000
O7 O 0.30001 0.30001 0.69280 1.00000
O8 O 0.69999 0.69999 0.69280 1.00000
O9 O 0.78146 0.21854 0.81589 1.00000
O10 O 0.21854 0.78146 0.81589 1.00000
O11 O 0.71854 0.71854 0.31589 1.00000
O12 O 0.28146 0.28146 0.31589 1.00000
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