YTlS2O9
Alexandria ALEXAlex-ID: agm005262877 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D9_4_spg14
Tl2O3 Y2(SO4)3 TlSO4 SO12
2024-10-09 11:06:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262877).
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 agm005262877
data_agm005262877
_cell_length_a 8.46200
_cell_length_b 10.75399
_cell_length_c 10.24945
_cell_angle_alpha 120.92856
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 800.08047
_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 0.37268 0.97089 0.71937 1.00000
Y2 Y 0.62732 0.02911 0.28063 1.00000
Y3 Y 0.87268 0.52911 0.78063 1.00000
Y4 Y 0.12732 0.47089 0.21937 1.00000
Tl1 Tl 0.34286 0.67289 0.95606 1.00000
Tl2 Tl 0.65714 0.32711 0.04394 1.00000
Tl3 Tl 0.84286 0.82711 0.54394 1.00000
Tl4 Tl 0.15714 0.17289 0.45606 1.00000
S1 S 0.12835 0.31242 0.87431 1.00000
S2 S 0.87165 0.68758 0.12569 1.00000
S3 S 0.62835 0.18758 0.62569 1.00000
S4 S 0.37165 0.81242 0.37431 1.00000
S5 S 0.19988 0.60948 0.59811 1.00000
S6 S 0.80012 0.39052 0.40189 1.00000
S7 S 0.69988 0.89052 0.90189 1.00000
S8 S 0.30012 0.10948 0.09811 1.00000
O1 O 0.79675 0.02499 0.97842 1.00000
O2 O 0.20325 0.97501 0.02158 1.00000
O3 O 0.29675 0.47501 0.52158 1.00000
O4 O 0.70325 0.52499 0.47842 1.00000
O5 O 0.19957 0.16958 0.76886 1.00000
O6 O 0.80043 0.83042 0.23114 1.00000
O7 O 0.69957 0.33042 0.73114 1.00000
O8 O 0.30043 0.66958 0.26886 1.00000
O9 O 0.30489 0.73995 0.67373 1.00000
O10 O 0.69511 0.26005 0.32627 1.00000
O11 O 0.80489 0.76005 0.82627 1.00000
O12 O 0.19511 0.23995 0.17373 1.00000
O13 O 0.40275 0.11878 0.98510 1.00000
O14 O 0.59725 0.88122 0.01490 1.00000
O15 O 0.90275 0.38122 0.51490 1.00000
O16 O 0.09725 0.61878 0.48510 1.00000
O17 O 0.12335 0.93526 0.79221 1.00000
O18 O 0.87665 0.06474 0.20779 1.00000
O19 O 0.62335 0.56474 0.70779 1.00000
O20 O 0.37665 0.43526 0.29221 1.00000
O21 O 0.25009 0.41562 0.98379 1.00000
O22 O 0.74991 0.58438 0.01621 1.00000
O23 O 0.75009 0.08438 0.51621 1.00000
O24 O 0.24991 0.91562 0.48379 1.00000
O25 O 0.00277 0.30607 0.97288 1.00000
O26 O 0.99723 0.69393 0.02712 1.00000
O27 O 0.50277 0.19393 0.52712 1.00000
O28 O 0.49723 0.80607 0.47288 1.00000
O29 O 0.06237 0.36991 0.78037 1.00000
O30 O 0.93763 0.63009 0.21963 1.00000
O31 O 0.56237 0.13009 0.71963 1.00000
O32 O 0.43763 0.86991 0.28037 1.00000
O33 O 0.60435 0.89126 0.78075 1.00000
O34 O 0.39565 0.10874 0.21925 1.00000
O35 O 0.10435 0.60874 0.71925 1.00000
O36 O 0.89565 0.39126 0.28075 1.00000
