Ba2AcTe3
Alexandria ALEXAlex-ID: agm005651504 · 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
AB2C3_5_spg15
BaAc3Te4 BaTe
2023-08-25 06:02:04.323435
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651504).
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 agm005651504
data_agm005651504
_cell_length_a 8.46473
_cell_length_b 8.46473
_cell_length_c 8.50195
_cell_angle_alpha 99.56126
_cell_angle_beta 99.56123
_cell_angle_gamma 119.97497
_cell_volume 497.75152
_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 0.83334 0.16665 0.50000 1.00000
Ba2 Ba 0.33333 0.66667 0.00000 1.00000
Ba3 Ba 0.16969 0.83031 0.50000 1.00000
Ba4 Ba 0.49699 0.50301 0.50000 1.00000
Ac1 Ac 0.00060 0.99940 1.00000 1.00000
Ac2 Ac 0.66606 0.33394 1.00000 1.00000
Te1 Te 0.59656 0.92990 0.76254 1.00000
Te2 Te 0.07010 0.40344 0.23746 1.00000
Te3 Te 0.91087 0.58633 0.75981 1.00000
Te4 Te 0.25300 0.24420 0.75980 1.00000
Te5 Te 0.41367 0.08913 0.24020 1.00000
Te6 Te 0.75580 0.74700 0.24020 1.00000
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