BaTlBr3
Alexandria ALEXAlex-ID: agm002201440 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_11_spg63
TlBr BaBr2
2018-07-09 09:51:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201440).
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 agm002201440
data_agm002201440
_cell_length_a 4.69079
_cell_length_b 7.83878
_cell_length_c 11.67252
_cell_angle_alpha 90.00139
_cell_angle_beta 89.99994
_cell_angle_gamma 107.45460
_cell_volume 409.43688
_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
Tl1 Tl 0.25022 0.50029 0.00001 1.00000
Tl2 Tl 0.74978 0.49971 0.49999 1.00000
Ba1 Ba 0.00000 0.00000 0.25000 1.00000
Ba2 Ba 1.00000 1.00000 0.75000 1.00000
Br1 Br 0.36019 0.72050 0.31596 1.00000
Br2 Br 0.63981 0.27950 0.81597 1.00000
Br3 Br 0.36019 0.72050 0.68404 1.00000
Br4 Br 0.63981 0.27951 0.18405 1.00000
Br5 Br 0.90550 0.81072 1.00000 1.00000
Br6 Br 0.09450 0.18928 0.50000 1.00000
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