K3Tb2SbSe6
Alexandria ALEXAlex-ID: agm034409883 · 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_28_spg12
KSbSe2 KTbSe2
2024-11-07 19:45:14.962375
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034409883).
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 agm034409883
data_agm034409883
_cell_length_a 10.03980
_cell_length_b 10.03980
_cell_length_c 9.12525
_cell_angle_alpha 71.67345
_cell_angle_beta 71.67345
_cell_angle_gamma 24.32479
_cell_volume 358.74052
_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 0.00000 1.00000
K2 K 0.16577 0.16577 0.66593 1.00000
K3 K 0.83423 0.83423 0.33407 1.00000
Tb1 Tb 0.16714 0.16714 0.16569 1.00000
Tb2 Tb 0.83286 0.83286 0.83431 1.00000
Sb1 Sb 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.65700 0.65700 0.39052 1.00000
Se2 Se 0.32382 0.32382 0.05950 1.00000
Se3 Se 0.34300 0.34300 0.60948 1.00000
Se4 Se 0.98920 0.98920 0.72708 1.00000
Se5 Se 0.01080 0.01080 0.27292 1.00000
Se6 Se 0.67618 0.67618 0.94050 1.00000
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