TlAs
Alexandria ALEXAlex-ID: agm071286660 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_11370_spg212
TlAs
2024-08-15 09:12:19.936671
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071286660).
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 agm071286660
data_agm071286660
_cell_length_a 14.74394
_cell_length_b 14.74394
_cell_length_c 14.74394
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3205.09166
_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 0.91640 0.44736 0.75608 1.00000
Tl2 Tl 0.58360 0.55264 0.25608 1.00000
Tl3 Tl 0.08360 0.94736 0.74392 1.00000
Tl4 Tl 0.41640 0.05264 0.24392 1.00000
Tl5 Tl 0.75608 0.91640 0.44736 1.00000
Tl6 Tl 0.25608 0.58360 0.55264 1.00000
Tl7 Tl 0.74392 0.08360 0.94736 1.00000
Tl8 Tl 0.24392 0.41640 0.05264 1.00000
Tl9 Tl 0.44736 0.75608 0.91640 1.00000
Tl10 Tl 0.55264 0.25608 0.58360 1.00000
Tl11 Tl 0.94736 0.74392 0.08360 1.00000
Tl12 Tl 0.05264 0.24392 0.41640 1.00000
Tl13 Tl 0.69736 0.66640 0.99392 1.00000
Tl14 Tl 0.80264 0.33360 0.49392 1.00000
Tl15 Tl 0.19736 0.83360 0.00608 1.00000
Tl16 Tl 0.30264 0.16640 0.50608 1.00000
Tl17 Tl 0.16640 0.50608 0.30264 1.00000
Tl18 Tl 0.83360 0.00608 0.19736 1.00000
Tl19 Tl 0.33360 0.49392 0.80264 1.00000
Tl20 Tl 0.66640 0.99392 0.69736 1.00000
Tl21 Tl 0.00608 0.19736 0.83360 1.00000
Tl22 Tl 0.50608 0.30264 0.16640 1.00000
Tl23 Tl 0.99392 0.69736 0.66640 1.00000
Tl24 Tl 0.49392 0.80264 0.33360 1.00000
As1 As 0.17747 0.61498 0.73882 1.00000
As2 As 0.32253 0.38502 0.23882 1.00000
As3 As 0.82253 0.11498 0.76118 1.00000
As4 As 0.67747 0.88502 0.26118 1.00000
As5 As 0.73882 0.17747 0.61498 1.00000
As6 As 0.23882 0.32253 0.38502 1.00000
As7 As 0.76118 0.82253 0.11498 1.00000
As8 As 0.26118 0.67747 0.88502 1.00000
As9 As 0.61498 0.73882 0.17747 1.00000
As10 As 0.38502 0.23882 0.32253 1.00000
As11 As 0.11498 0.76118 0.82253 1.00000
As12 As 0.88502 0.26118 0.67747 1.00000
As13 As 0.86498 0.92747 0.01118 1.00000
As14 As 0.63502 0.07253 0.51118 1.00000
As15 As 0.36498 0.57253 0.98882 1.00000
As16 As 0.13502 0.42747 0.48882 1.00000
As17 As 0.42747 0.48882 0.13502 1.00000
As18 As 0.57253 0.98882 0.36498 1.00000
As19 As 0.07253 0.51118 0.63502 1.00000
As20 As 0.92747 0.01118 0.86498 1.00000
As21 As 0.98882 0.36498 0.57253 1.00000
As22 As 0.48882 0.13502 0.42747 1.00000
As23 As 0.01118 0.86498 0.92747 1.00000
As24 As 0.51118 0.63502 0.07253 1.00000
