RbTiBr3
Alexandria ALEXAlex-ID: agm002190895 · 空间群: P6_3/m (#176)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_150_spg185
TiBr2 RbBr
2017-04-25 08:37:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190895).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002190895
data_agm002190895
_cell_length_a 5.90813
_cell_length_b 13.57448
_cell_length_c 13.57470
_cell_angle_alpha 120.00105
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 942.82102
_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
Br1 Br 0.04666 0.69491 0.51541 1.00000
Br2 Br 0.54666 0.30509 0.48459 1.00000
Br3 Br 0.04668 0.47775 0.64020 1.00000
Br4 Br 0.54668 0.52225 0.35980 1.00000
Br5 Br 0.04519 0.82214 0.85100 1.00000
Br6 Br 0.04668 0.16248 0.52230 1.00000
Br7 Br 0.54666 0.51547 0.82052 1.00000
Br8 Br 0.04666 0.48453 0.17948 1.00000
Br9 Br 0.54518 0.97112 0.82213 1.00000
Br10 Br 0.54668 0.83752 0.47770 1.00000
Br11 Br 0.54519 0.17786 0.14900 1.00000
Br12 Br 0.04666 0.82049 0.30504 1.00000
Br13 Br 0.54518 0.85101 0.02889 1.00000
Br14 Br 0.04518 0.02888 0.17787 1.00000
Br15 Br 0.54666 0.17951 0.69496 1.00000
Br16 Br 0.04518 0.14899 0.97111 1.00000
Br17 Br 0.04668 0.35984 0.83757 1.00000
Br18 Br 0.54668 0.64016 0.16243 1.00000
Rb1 Rb 0.54613 0.66808 0.66689 1.00000
Rb2 Rb 0.54614 0.33308 0.00122 1.00000
Rb3 Rb 0.04614 0.00118 0.66809 1.00000
Rb4 Rb 0.54614 0.99882 0.33191 1.00000
Rb5 Rb 0.04613 0.33192 0.33311 1.00000
Rb6 Rb 0.04614 0.66692 0.99878 1.00000
Ti1 Ti 0.26621 0.66664 0.33331 1.00000
Ti2 Ti 0.82704 0.66664 0.33331 1.00000
Ti3 Ti 0.76621 0.33336 0.66669 1.00000
Ti4 Ti 0.79518 0.00000 0.00000 1.00000
Ti5 Ti 0.29518 1.00000 1.00000 1.00000
Ti6 Ti 0.32704 0.33336 0.66669 1.00000
