K3Tb2BiTe6
Alexandria ALEXAlex-ID: agm034878088 · 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
AB2C3D6_125_spg2
KBiTe2 KTbTe2
2024-10-27 01:52:55.742885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034878088).
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 agm034878088
data_agm034878088
_cell_length_a 10.77787
_cell_length_b 10.77787
_cell_length_c 9.80276
_cell_angle_alpha 71.56981
_cell_angle_beta 71.56981
_cell_angle_gamma 24.28216
_cell_volume 443.11247
_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
K1 K 0.50000 0.50000 0.50000 1.00000
K2 K 0.16546 0.16546 0.16551 1.00000
K3 K 0.83454 0.83454 0.83449 1.00000
Tb1 Tb 0.16796 0.16796 0.66415 1.00000
Tb2 Tb 0.83204 0.83204 0.33585 1.00000
Bi1 Bi 0.50000 0.50000 0.00000 1.00000
Te1 Te 0.65926 0.65926 0.88957 1.00000
Te2 Te 0.32453 0.32453 0.56139 1.00000
Te3 Te 0.34074 0.34074 0.11043 1.00000
Te4 Te 0.98888 0.98888 0.23235 1.00000
Te5 Te 0.01112 0.01112 0.76765 1.00000
Te6 Te 0.67547 0.67547 0.43861 1.00000
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