Th3P2S
Alexandria ALEXAlex-ID: agm016744754 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_23_spg12
Th6P5S Th8P5S3
2024-11-02 19:47:20.738111
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016744754).
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
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# CIF generated by HEAS from Alexandria entry agm016744754
data_agm016744754
_cell_length_a 7.11608
_cell_length_b 7.11608
_cell_length_c 7.11310
_cell_angle_alpha 80.41486
_cell_angle_beta 80.41486
_cell_angle_gamma 119.80501
_cell_volume 294.81832
_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 0.91610 0.58477 0.75245 1.00000
Th2 Th 0.75358 0.75358 0.24693 1.00000
Th3 Th 0.08390 0.41523 0.24755 1.00000
Th4 Th 0.41523 0.08390 0.24755 1.00000
Th5 Th 0.58477 0.91610 0.75245 1.00000
Th6 Th 0.24642 0.24642 0.75307 1.00000
P1 P 0.00000 0.00000 0.50000 1.00000
P2 P 0.50000 0.50000 0.00000 1.00000
P3 P 0.16702 0.83298 0.00000 1.00000
P4 P 0.83298 0.16702 0.00000 1.00000
S1 S 0.66634 0.33366 0.50000 1.00000
S2 S 0.33366 0.66634 0.50000 1.00000
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