UTa3S8
Alexandria ALEXAlex-ID: agm071365570 · 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
AB3C8_21_spg212
TaS2 US2
2024-09-10 16:30:03.353106
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071365570).
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 agm071365570
data_agm071365570
_cell_length_a 10.09091
_cell_length_b 10.09091
_cell_length_c 10.09091
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1027.52274
_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
U1 U 0.12500 0.12500 0.12500 1.00000
U2 U 0.37500 0.87500 0.62500 1.00000
U3 U 0.87500 0.62500 0.37500 1.00000
U4 U 0.62500 0.37500 0.87500 1.00000
Ta1 Ta 0.12500 0.60559 0.64441 1.00000
Ta2 Ta 0.37500 0.39441 0.14441 1.00000
Ta3 Ta 0.87500 0.10559 0.85559 1.00000
Ta4 Ta 0.62500 0.89441 0.35559 1.00000
Ta5 Ta 0.64441 0.12500 0.60559 1.00000
Ta6 Ta 0.14441 0.37500 0.39441 1.00000
Ta7 Ta 0.85559 0.87500 0.10559 1.00000
Ta8 Ta 0.35559 0.62500 0.89441 1.00000
Ta9 Ta 0.60559 0.64441 0.12500 1.00000
Ta10 Ta 0.39441 0.14441 0.37500 1.00000
Ta11 Ta 0.10559 0.85559 0.87500 1.00000
Ta12 Ta 0.89441 0.35559 0.62500 1.00000
S1 S 0.11451 0.85455 0.63091 1.00000
S2 S 0.38549 0.14545 0.13091 1.00000
S3 S 0.88549 0.35455 0.86909 1.00000
S4 S 0.61451 0.64545 0.36909 1.00000
S5 S 0.63091 0.11451 0.85455 1.00000
S6 S 0.13091 0.38549 0.14545 1.00000
S7 S 0.86909 0.88549 0.35455 1.00000
S8 S 0.36909 0.61451 0.64545 1.00000
S9 S 0.85455 0.63091 0.11451 1.00000
S10 S 0.14545 0.13091 0.38549 1.00000
S11 S 0.35455 0.86909 0.88549 1.00000
S12 S 0.64545 0.36909 0.61451 1.00000
S13 S 0.10455 0.86451 0.11909 1.00000
S14 S 0.39545 0.13549 0.61909 1.00000
S15 S 0.60455 0.63549 0.88091 1.00000
S16 S 0.89545 0.36451 0.38091 1.00000
S17 S 0.36451 0.38091 0.89545 1.00000
S18 S 0.63549 0.88091 0.60455 1.00000
S19 S 0.13549 0.61909 0.39545 1.00000
S20 S 0.86451 0.11909 0.10455 1.00000
S21 S 0.88091 0.60455 0.63549 1.00000
S22 S 0.38091 0.89545 0.36451 1.00000
S23 S 0.11909 0.10455 0.86451 1.00000
S24 S 0.61909 0.39545 0.13549 1.00000
S25 S 0.85996 0.85996 0.85996 1.00000
S26 S 0.64004 0.14004 0.35996 1.00000
S27 S 0.14004 0.35996 0.64004 1.00000
S28 S 0.35996 0.64004 0.14004 1.00000
S29 S 0.10996 0.60996 0.89004 1.00000
S30 S 0.39004 0.39004 0.39004 1.00000
S31 S 0.60996 0.89004 0.10996 1.00000
S32 S 0.89004 0.10996 0.60996 1.00000
