TlBI4
Alexandria ALEXAlex-ID: agm005773112 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2682_spg14
BI3 TlI
2023-07-27 09:39:03.774677
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773112).
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 agm005773112
data_agm005773112
_cell_length_a 7.43400
_cell_length_b 10.47346
_cell_length_c 13.26453
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.04060
_cell_volume 1032.77269
_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 0.43969 0.25321 0.68256 1.00000
Tl2 Tl 0.06031 0.24679 0.18256 1.00000
Tl3 Tl 0.93969 0.75321 0.81744 1.00000
Tl4 Tl 0.56031 0.74679 0.31744 1.00000
B1 B 0.90153 0.25221 0.81157 1.00000
B2 B 0.59847 0.24779 0.31157 1.00000
B3 B 0.40153 0.75221 0.68843 1.00000
B4 B 0.09847 0.74779 0.18843 1.00000
I1 I 0.73640 0.07801 0.85202 1.00000
I2 I 0.95060 0.25184 0.64292 1.00000
I3 I 0.76351 0.07358 0.35156 1.00000
I4 I 0.33520 0.24751 0.39614 1.00000
I5 I 0.73649 0.42642 0.85156 1.00000
I6 I 0.16480 0.25249 0.89614 1.00000
I7 I 0.54940 0.24816 0.14292 1.00000
I8 I 0.76360 0.42199 0.35202 1.00000
I9 I 0.23640 0.57801 0.64798 1.00000
I10 I 0.45060 0.75184 0.85708 1.00000
I11 I 0.83520 0.74751 0.10386 1.00000
I12 I 0.26351 0.57358 0.14844 1.00000
I13 I 0.66480 0.75249 0.60386 1.00000
I14 I 0.23649 0.92642 0.64844 1.00000
I15 I 0.04940 0.74816 0.35708 1.00000
I16 I 0.26360 0.92199 0.14798 1.00000
