TlS14I
Alexandria ALEXAlex-ID: agm005756385 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_131_spg74
TlS11 S8I TlI
2023-07-23 19:37:11.602534
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756385).
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 agm005756385
data_agm005756385
_cell_length_a 12.62910
_cell_length_b 12.62910
_cell_length_c 12.62910
_cell_angle_alpha 145.10170
_cell_angle_beta 119.03801
_cell_angle_gamma 72.20823
_cell_volume 990.15249
_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 0.00000 0.50000 0.00000 1.00000
Tl2 Tl 0.00000 0.00000 0.50000 1.00000
S1 S 0.69571 0.79636 0.89935 1.00000
S2 S 0.30429 0.20364 0.10065 1.00000
S3 S 0.39701 0.29636 0.10065 1.00000
S4 S 0.60299 0.70364 0.89935 1.00000
S5 S 0.91390 0.33460 0.57930 1.00000
S6 S 0.08610 0.66540 0.42070 1.00000
S7 S 0.25530 0.83460 0.42070 1.00000
S8 S 0.74470 0.16540 0.57930 1.00000
S9 S 0.26278 0.35669 0.90609 1.00000
S10 S 0.73722 0.64331 0.09391 1.00000
S11 S 0.95060 0.85669 0.09391 1.00000
S12 S 0.04940 0.14331 0.90609 1.00000
S13 S 0.73662 0.09815 0.97690 1.00000
S14 S 0.26338 0.24028 0.36153 1.00000
S15 S 0.62124 0.59815 0.36153 1.00000
S16 S 0.37876 0.74028 0.97690 1.00000
S17 S 0.26338 0.90185 0.02310 1.00000
S18 S 0.73662 0.75972 0.63847 1.00000
S19 S 0.37876 0.40185 0.63847 1.00000
S20 S 0.62124 0.25972 0.02310 1.00000
S21 S 0.30221 0.67442 0.18969 1.00000
S22 S 0.69779 0.88748 0.37221 1.00000
S23 S 0.98473 0.17442 0.37221 1.00000
S24 S 0.01527 0.38748 0.18969 1.00000
S25 S 0.69779 0.32558 0.81031 1.00000
S26 S 0.30221 0.11252 0.62779 1.00000
S27 S 0.01527 0.82558 0.62779 1.00000
S28 S 0.98473 0.61252 0.81031 1.00000
I1 I 0.62479 0.25000 0.37479 1.00000
I2 I 0.37521 0.75000 0.62521 1.00000
