Th2Sc(TlTe2)3
Alexandria ALEXAlex-ID: agm004645484 · 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_221_spg12
ThTl2Te3 Th7Te12 Tl Sc3Te4
2022-06-29 05:05:17.638511
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004645484).
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 agm004645484
data_agm004645484
_cell_length_a 7.53839
_cell_length_b 7.53839
_cell_length_c 8.81764
_cell_angle_alpha 98.21217
_cell_angle_beta 98.21217
_cell_angle_gamma 119.89225
_cell_volume 416.37662
_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 0.33530 0.66470 0.00000 1.00000
Th2 Th 0.66470 0.33530 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.17282 0.82718 0.50000 1.00000
Tl2 Tl 0.82718 0.17282 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Te1 Te 0.92929 0.61128 0.78462 1.00000
Te2 Te 0.75772 0.75772 0.22147 1.00000
Te3 Te 0.07071 0.38872 0.21538 1.00000
Te4 Te 0.61128 0.92929 0.78462 1.00000
Te5 Te 0.24228 0.24228 0.77853 1.00000
Te6 Te 0.38872 0.07071 0.21538 1.00000
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