CsTcBr6
Alexandria ALEXAlex-ID: agm069702476 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_4_spg166
Cs2TcBr6 TcBr4 Br
2025-07-01 16:32:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069702476).
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 agm069702476
data_agm069702476
_cell_length_a 7.32014
_cell_length_b 7.32014
_cell_length_c 7.72937
_cell_angle_alpha 62.58521
_cell_angle_beta 117.41479
_cell_angle_gamma 119.76640
_cell_volume 304.36300
_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
Cs1 Cs 0.50000 0.50000 0.50000 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.08854 0.91146 0.77779 1.00000
Br2 Br 0.60566 0.91159 0.78095 1.00000
Br3 Br 0.91159 0.60566 0.21905 1.00000
Br4 Br 0.39434 0.08841 0.21905 1.00000
Br5 Br 0.91146 0.08854 0.22221 1.00000
Br6 Br 0.08841 0.39434 0.78095 1.00000
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