Ba(TeSe)2
Alexandria ALEXAlex-ID: agm002944779 · 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
AB2C2_40_spg139
BaTeSe3 Te BaSe
2023-03-26 19:01:05.815602
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002944779).
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 agm002944779
data_agm002944779
_cell_length_a 5.71629
_cell_length_b 5.71629
_cell_length_c 6.53478
_cell_angle_alpha 64.06353
_cell_angle_beta 64.06353
_cell_angle_gamma 90.00000
_cell_volume 167.78185
_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
Te1 Te 0.37209 0.37209 0.25582 1.00000
Te2 Te 0.62791 0.62791 0.74418 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.75000 0.25000 0.50000 1.00000
Se2 Se 0.25000 0.75000 0.50000 1.00000
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