CsTlBr3
Alexandria ALEXAlex-ID: agm015368604 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_37_spg38
Cs2TlBr5 TlBr
2024-12-08 04:13:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015368604).
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
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# CIF generated by HEAS from Alexandria entry agm015368604
data_agm015368604
_cell_length_a 6.45518
_cell_length_b 8.08205
_cell_length_c 8.07797
_cell_angle_alpha 90.00795
_cell_angle_beta 89.92501
_cell_angle_gamma 89.92414
_cell_volume 421.43593
_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
Cs1 Cs 0.57557 0.00408 0.58804 1.00000
Cs2 Cs 0.57494 0.50548 0.09381 1.00000
Tl1 Tl 0.08089 0.50824 0.59022 1.00000
Tl2 Tl 0.13985 0.00825 0.08991 1.00000
Br1 Br 0.06933 0.71004 0.24269 1.00000
Br2 Br 0.57482 0.50870 0.58605 1.00000
Br3 Br 0.56207 0.00687 0.08981 1.00000
Br4 Br 0.07049 0.85603 0.79125 1.00000
Br5 Br 0.07096 0.30707 0.93785 1.00000
Br6 Br 0.07028 0.16080 0.38869 1.00000
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