Th6SiTe3S2
Alexandria ALEXAlex-ID: agm044474524 · 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
AB2C3D6_42_spg12
Th4TeS3 ThTe Th8Si3Te4S
2024-12-12 04:47:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044474524).
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}
}
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# CIF generated by HEAS from Alexandria entry agm044474524
data_agm044474524
_cell_length_a 7.22880
_cell_length_b 7.22880
_cell_length_c 7.81595
_cell_angle_alpha 81.12965
_cell_angle_beta 98.87035
_cell_angle_gamma 60.04462
_cell_volume 336.64282
_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 0.40851 0.92952 0.21120 1.00000
Th2 Th 0.26932 0.73068 0.79213 1.00000
Th3 Th 0.59149 0.07048 0.78880 1.00000
Th4 Th 0.07048 0.59149 0.21120 1.00000
Th5 Th 0.73068 0.26932 0.20787 1.00000
Th6 Th 0.92952 0.40851 0.78880 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.16281 0.16281 0.50000 1.00000
Te2 Te 0.83719 0.83719 0.50000 1.00000
Te3 Te 0.50000 0.50000 0.50000 1.00000
S1 S 0.33231 0.33231 0.00000 1.00000
S2 S 0.66769 0.66769 0.00000 1.00000
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