Re(TcBr)2
Alexandria ALEXAlex-ID: agm005408686 · 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_1985_spg71
ReTc3 ReTc TcBr3
2023-03-17 10:51:40.393369
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005408686).
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 agm005408686
data_agm005408686
_cell_length_a 5.95161
_cell_length_b 5.95161
_cell_length_c 5.95161
_cell_angle_alpha 137.81115
_cell_angle_beta 137.81115
_cell_angle_gamma 61.19235
_cell_volume 94.02228
_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
Re1 Re 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.25000 0.75000 0.50000 1.00000
Tc2 Tc 0.75000 0.25000 0.50000 1.00000
Br1 Br 0.63227 0.63227 0.00000 1.00000
Br2 Br 0.36773 0.36773 0.00000 1.00000
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