Rb2Ti2Br7
Alexandria ALEXAlex-ID: agm003326041 · 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
A2B2C7_323_spg12
Rb3Ti2Br9 TiBr2 RbBr
2022-01-22 14:21:37.014270
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003326041).
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 agm003326041
data_agm003326041
_cell_length_a 7.52953
_cell_length_b 8.81518
_cell_length_c 8.81518
_cell_angle_alpha 126.63946
_cell_angle_beta 97.48852
_cell_angle_gamma 97.48852
_cell_volume 449.27717
_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
Rb1 Rb 0.50000 0.30771 0.69229 1.00000
Rb2 Rb 0.50000 0.69229 0.30771 1.00000
Ti1 Ti 0.91269 0.31095 0.31095 1.00000
Ti2 Ti 0.08731 0.68905 0.68905 1.00000
Br1 Br 0.21590 0.91244 0.61622 1.00000
Br2 Br 0.78410 0.38378 0.08756 1.00000
Br3 Br 0.78410 0.08756 0.38378 1.00000
Br4 Br 0.21590 0.61622 0.91244 1.00000
Br5 Br 0.00000 0.00000 0.00000 1.00000
Br6 Br 0.74624 0.55498 0.55498 1.00000
Br7 Br 0.25376 0.44502 0.44502 1.00000
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