BaU3O14
Alexandria ALEXAlex-ID: agm005267449 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C14_16_spg7
BaUO4 BaO10 UO3
2024-10-13 22:37:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267449).
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 agm005267449
data_agm005267449
_cell_length_a 6.93791
_cell_length_b 7.44711
_cell_length_c 11.95396
_cell_angle_alpha 90.00000
_cell_angle_beta 90.06732
_cell_angle_gamma 90.00000
_cell_volume 617.62908
_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
Ba1 Ba 0.19074 0.50385 0.51185 1.00000
Ba2 Ba 0.69074 0.49615 0.01185 1.00000
U1 U 0.51188 0.99596 0.50168 1.00000
U2 U 0.01188 0.00404 0.00168 1.00000
U3 U 0.04359 0.99652 0.67947 1.00000
U4 U 0.54359 0.00348 0.17947 1.00000
U5 U 0.01134 0.99834 0.35887 1.00000
U6 U 0.51134 0.00166 0.85887 1.00000
O1 O 0.50332 0.74541 0.49518 1.00000
O2 O 0.00332 0.25459 0.99518 1.00000
O3 O 0.48848 0.24586 0.49793 1.00000
O4 O 0.98848 0.75414 0.99793 1.00000
O5 O 0.05370 0.74616 0.67602 1.00000
O6 O 0.55370 0.25384 0.17602 1.00000
O7 O 0.06697 0.24553 0.66911 1.00000
O8 O 0.56697 0.75447 0.16911 1.00000
O9 O 0.00465 0.74821 0.36778 1.00000
O10 O 0.50465 0.25179 0.86778 1.00000
O11 O 0.01784 0.24746 0.37580 1.00000
O12 O 0.51784 0.75254 0.87580 1.00000
O13 O 0.19070 0.98364 0.51389 1.00000
O14 O 0.69070 0.01636 0.01389 1.00000
O15 O 0.81615 0.99881 0.55108 1.00000
O16 O 0.31615 0.00119 0.05108 1.00000
O17 O 0.44147 0.99409 0.68185 1.00000
O18 O 0.94147 0.00591 0.18185 1.00000
O19 O 0.31758 0.99570 0.30660 1.00000
O20 O 0.81758 0.00430 0.80660 1.00000
O21 O 0.68917 0.00298 0.34561 1.00000
O22 O 0.18917 0.99702 0.84561 1.00000
O23 O 0.25788 0.50618 0.25375 1.00000
O24 O 0.75788 0.49382 0.75375 1.00000
O25 O 0.44806 0.50516 0.71389 1.00000
O26 O 0.94806 0.49484 0.21389 1.00000
O27 O 0.62416 0.49675 0.67928 1.00000
O28 O 0.12416 0.50325 0.17924 1.00000
