Ba6Te3I2
Alexandria ALEXAlex-ID: agm005604130 · 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
A2B3C6_107_spg12
Ba3Te2I Ba BaI2
2023-06-13 00:21:10.827403
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604130).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005604130
data_agm005604130
_cell_length_a 8.65106
_cell_length_b 8.62896
_cell_length_c 8.56346
_cell_angle_alpha 80.26370
_cell_angle_beta 70.28367
_cell_angle_gamma 59.91523
_cell_volume 520.71265
_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 0.41451 0.67838 0.75789 1.00000
Ba2 Ba 0.73430 1.00000 0.76468 1.00000
Ba3 Ba 0.09289 0.32162 0.75789 1.00000
Ba4 Ba 0.26570 0.00000 0.23532 1.00000
Ba5 Ba 0.58549 0.32162 0.24211 1.00000
Ba6 Ba 0.90711 0.67838 0.24211 1.00000
Te1 Te 0.00000 0.00000 0.00000 1.00000
Te2 Te 0.32709 0.34583 1.00000 1.00000
Te3 Te 0.67291 0.65417 0.00000 1.00000
I1 I 0.16508 0.66985 0.50000 1.00000
I2 I 0.83492 0.33015 0.50000 1.00000
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