Ba2Th(TeO)2
Alexandria ALEXAlex-ID: agm004540468 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
BaTe ThO2
2022-06-22 23:46:04.863418
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004540468).
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 agm004540468
data_agm004540468
_cell_length_a 4.69738
_cell_length_b 4.69738
_cell_length_c 9.73971
_cell_angle_alpha 103.95416
_cell_angle_beta 103.95416
_cell_angle_gamma 90.00000
_cell_volume 202.02662
_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 0.37425 0.37425 0.74850 1.00000
Ba2 Ba 0.62575 0.62575 0.25150 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.17491 0.17491 0.34982 1.00000
Te2 Te 0.82509 0.82509 0.65018 1.00000
O1 O 0.00000 0.50000 0.00000 1.00000
O2 O 0.50000 0.00000 0.00000 1.00000
获取直接链接