Y5Tl2SO
Alexandria ALEXAlex-ID: agm005150147 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
Y4TlS2 Y5Tl3S Y Y2O3
2023-01-17 19:04:28.082501
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150147).
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 agm005150147
data_agm005150147
_cell_length_a 3.92558
_cell_length_b 9.18275
_cell_length_c 13.04679
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.34205
_cell_volume 459.43622
_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
Y1 Y 0.34193 0.68386 0.01179 1.00000
Y2 Y 0.67812 0.35624 0.87647 1.00000
Y3 Y 0.49438 0.98876 0.78119 1.00000
Y4 Y 0.29490 0.58980 0.66644 1.00000
Y5 Y 0.96314 0.92628 0.51749 1.00000
Y6 Y 0.65807 0.31614 0.51179 1.00000
Y7 Y 0.32188 0.64376 0.37647 1.00000
Y8 Y 0.50562 0.01124 0.28119 1.00000
Y9 Y 0.70510 0.41020 0.16644 1.00000
Y10 Y 0.03686 0.07372 0.01749 1.00000
Tl1 Tl 0.86246 0.72493 0.82894 1.00000
Tl2 Tl 0.11620 0.23240 0.68942 1.00000
Tl3 Tl 0.13754 0.27507 0.32894 1.00000
Tl4 Tl 0.88380 0.76760 0.18942 1.00000
S1 S 0.80907 0.61814 0.52094 1.00000
S2 S 0.19093 0.38186 0.02094 1.00000
O1 O 0.55009 0.10019 0.93129 1.00000
O2 O 0.44991 0.89981 0.43129 1.00000
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