CsSc3Te5
Alexandria ALEXAlex-ID: agm012633243 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_71_spg62
CsScTe2 Cs3Sc11Te18
2025-01-01 06:05:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012633243).
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 agm012633243
data_agm012633243
_cell_length_a 4.21553
_cell_length_b 12.60769
_cell_length_c 23.01179
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1223.03411
_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 0.75000 0.37007 0.58287 1.00000
Cs2 Cs 0.25000 0.62993 0.41713 1.00000
Cs3 Cs 0.25000 0.87007 0.91713 1.00000
Cs4 Cs 0.75000 0.12993 0.08287 1.00000
Sc1 Sc 0.25000 0.28587 0.32076 1.00000
Sc2 Sc 0.75000 0.71413 0.67924 1.00000
Sc3 Sc 0.75000 0.78587 0.17924 1.00000
Sc4 Sc 0.25000 0.21413 0.82076 1.00000
Sc5 Sc 0.75000 0.44220 0.19445 1.00000
Sc6 Sc 0.25000 0.55780 0.80555 1.00000
Sc7 Sc 0.25000 0.94220 0.30555 1.00000
Sc8 Sc 0.75000 0.05780 0.69445 1.00000
Sc9 Sc 0.25000 0.89566 0.55851 1.00000
Sc10 Sc 0.75000 0.10434 0.44149 1.00000
Sc11 Sc 0.75000 0.39566 0.94149 1.00000
Sc12 Sc 0.25000 0.60434 0.05851 1.00000
Te1 Te 0.75000 0.44013 0.06676 1.00000
Te2 Te 0.25000 0.55987 0.93324 1.00000
Te3 Te 0.25000 0.94013 0.43324 1.00000
Te4 Te 0.75000 0.05987 0.56676 1.00000
Te5 Te 0.25000 0.26714 0.44777 1.00000
Te6 Te 0.75000 0.73286 0.55223 1.00000
Te7 Te 0.75000 0.76714 0.05223 1.00000
Te8 Te 0.25000 0.23286 0.94777 1.00000
Te9 Te 0.75000 0.44336 0.32058 1.00000
Te10 Te 0.25000 0.55664 0.67942 1.00000
Te11 Te 0.25000 0.94336 0.17942 1.00000
Te12 Te 0.75000 0.05664 0.82058 1.00000
Te13 Te 0.25000 0.61388 0.18735 1.00000
Te14 Te 0.75000 0.38612 0.81265 1.00000
Te15 Te 0.75000 0.11388 0.31265 1.00000
Te16 Te 0.25000 0.88612 0.68735 1.00000
Te17 Te 0.25000 0.21382 0.69414 1.00000
Te18 Te 0.75000 0.78618 0.30586 1.00000
Te19 Te 0.75000 0.71382 0.80586 1.00000
Te20 Te 0.25000 0.28618 0.19414 1.00000
