Cs2Sc(PaTe3)2
Alexandria ALEXAlex-ID: agm004587696 · 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
AB2C2D6_25_spg12
Cs3Sc11Te18 Cs2Pa2Te5 CsPa2Te5 Pa7Te
2022-06-24 21:42:26.489987
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004587696).
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 agm004587696
data_agm004587696
_cell_length_a 7.52354
_cell_length_b 7.52354
_cell_length_c 9.64250
_cell_angle_alpha 97.72754
_cell_angle_beta 97.72754
_cell_angle_gamma 119.85300
_cell_volume 456.01614
_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
Cs1 Cs 0.83092 0.16908 0.00000 1.00000
Cs2 Cs 0.16908 0.83092 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.33213 0.66787 0.50000 1.00000
Pa2 Pa 0.66787 0.33213 0.50000 1.00000
Te1 Te 0.74006 0.74006 0.68815 1.00000
Te2 Te 0.06831 0.38790 0.68998 1.00000
Te3 Te 0.25994 0.25994 0.31185 1.00000
Te4 Te 0.38790 0.06831 0.68998 1.00000
Te5 Te 0.93169 0.61210 0.31002 1.00000
Te6 Te 0.61210 0.93169 0.31002 1.00000
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