TlSbBr3
Alexandria ALEXAlex-ID: agm005751220 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_7444_spg87
Tl3SbBr6 SbBr3 Sb
2023-07-07 13:27:35.324849
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751220).
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 agm005751220
data_agm005751220
_cell_length_a 7.01983
_cell_length_b 7.01986
_cell_length_c 11.35503
_cell_angle_alpha 71.97926
_cell_angle_beta 71.88163
_cell_angle_gamma 89.99954
_cell_volume 502.84955
_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 0.80146 0.51308 0.23178 1.00000
Tl2 Tl 0.30172 0.01300 0.23177 1.00000
Sb1 Sb 0.11511 0.32658 0.60445 1.00000
Sb2 Sb 0.98811 0.19933 0.85906 1.00000
Br1 Br 0.30152 0.51313 0.23142 1.00000
Br2 Br 0.24639 0.57742 0.73134 1.00000
Br3 Br 0.36613 0.06863 0.73123 1.00000
Br4 Br 0.73708 0.45726 0.73228 1.00000
Br5 Br 0.80168 0.01285 0.23212 1.00000
Br6 Br 0.85684 0.94850 0.73215 1.00000
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