Ba5InTe6
Alexandria ALEXAlex-ID: agm003676971 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_30_spg12
InTe BaTe
2022-04-09 22:14:34.898923
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676971).
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 agm003676971
data_agm003676971
_cell_length_a 8.57081
_cell_length_b 8.57037
_cell_length_c 8.57207
_cell_angle_alpha 60.00656
_cell_angle_beta 80.40595
_cell_angle_gamma 70.52481
_cell_volume 514.13781
_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 0.50000 0.16773 0.66455 1.00000
Ba2 Ba 0.00000 0.33357 0.33286 1.00000
Ba3 Ba 0.50000 0.50000 0.00000 1.00000
Ba4 Ba 1.00000 0.66643 0.66714 1.00000
Ba5 Ba 0.50000 0.83227 0.33545 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.75756 0.08100 0.32065 1.00000
Te2 Te 0.24244 0.59835 0.32065 1.00000
Te3 Te 0.24269 0.23915 0.00000 1.00000
Te4 Te 0.75731 0.76085 1.00000 1.00000
Te5 Te 0.75756 0.40165 0.67935 1.00000
Te6 Te 0.24244 0.91900 0.67935 1.00000
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