Na(TcBr4)2
Alexandria ALEXAlex-ID: agm005995341 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_1333_spg2
TcBr4 Na2TcBr6 NaTc12Br25
2023-09-27 19:23:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995341).
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 agm005995341
data_agm005995341
_cell_length_a 6.46996
_cell_length_b 9.79777
_cell_length_c 7.97712
_cell_angle_alpha 131.94565
_cell_angle_beta 88.41960
_cell_angle_gamma 109.03885
_cell_volume 342.24484
_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
Na1 Na 0.00000 0.00000 0.99999 1.00000
Tc1 Tc 0.23094 0.49144 0.87344 1.00000
Tc2 Tc 0.76906 0.50856 0.12654 1.00000
Br1 Br 0.18588 0.73241 0.29271 1.00000
Br2 Br 0.81412 0.26759 0.70725 1.00000
Br3 Br 0.67453 0.70148 0.04421 1.00000
Br4 Br 0.28651 0.25197 0.47266 1.00000
Br5 Br 0.21467 0.70955 0.82218 1.00000
Br6 Br 0.32547 0.29853 0.95578 1.00000
Br7 Br 0.71349 0.74802 0.52732 1.00000
Br8 Br 0.78533 0.29045 0.17781 1.00000
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