Th2HS3
Alexandria ALEXAlex-ID: agm006416640 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_819_spg62
Th2HS3
2024-03-02 05:31:08.825063
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006416640).
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 agm006416640
data_agm006416640
_cell_length_a 3.92000
_cell_length_b 10.90428
_cell_length_c 11.12594
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 475.57620
_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
Th1 Th 0.25000 0.52560 0.68405 1.00000
Th2 Th 0.75000 0.47440 0.31595 1.00000
Th3 Th 0.75000 0.97440 0.18405 1.00000
Th4 Th 0.25000 0.02560 0.81595 1.00000
Th5 Th 0.25000 0.69333 0.01633 1.00000
Th6 Th 0.75000 0.30667 0.98367 1.00000
Th7 Th 0.75000 0.80667 0.51633 1.00000
Th8 Th 0.25000 0.19333 0.48367 1.00000
H1 H 0.25000 0.87533 0.12518 1.00000
H2 H 0.75000 0.12467 0.87482 1.00000
H3 H 0.75000 0.62467 0.62518 1.00000
H4 H 0.25000 0.37533 0.37482 1.00000
S1 S 0.25000 0.94456 0.37585 1.00000
S2 S 0.75000 0.05544 0.62415 1.00000
S3 S 0.75000 0.55544 0.87585 1.00000
S4 S 0.25000 0.44456 0.12415 1.00000
S5 S 0.25000 0.78965 0.70129 1.00000
S6 S 0.75000 0.21035 0.29871 1.00000
S7 S 0.75000 0.71035 0.20129 1.00000
S8 S 0.25000 0.28965 0.79871 1.00000
S9 S 0.25000 0.62417 0.44192 1.00000
S10 S 0.75000 0.37583 0.55808 1.00000
S11 S 0.75000 0.87583 0.94192 1.00000
S12 S 0.25000 0.12417 0.05808 1.00000
