CsSc3(SF3)2
Alexandria ALEXAlex-ID: agm071558042 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_634_spg212
CsScF4 CsSc3S5 ScF3
2024-09-10 01:54:03.061057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071558042).
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 agm071558042
data_agm071558042
_cell_length_a 10.44430
_cell_length_b 10.44430
_cell_length_c 10.44430
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1139.29875
_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 0.62500 0.62500 0.62500 1.00000
Cs2 Cs 0.87500 0.37500 0.12500 1.00000
Cs3 Cs 0.37500 0.12500 0.87500 1.00000
Cs4 Cs 0.12500 0.87500 0.37500 1.00000
Sc1 Sc 0.62500 0.93501 0.31499 1.00000
Sc2 Sc 0.87500 0.06499 0.81499 1.00000
Sc3 Sc 0.37500 0.43501 0.18501 1.00000
Sc4 Sc 0.12500 0.56499 0.68501 1.00000
Sc5 Sc 0.31499 0.62500 0.93501 1.00000
Sc6 Sc 0.81499 0.87500 0.06499 1.00000
Sc7 Sc 0.18501 0.37500 0.43501 1.00000
Sc8 Sc 0.68501 0.12500 0.56499 1.00000
Sc9 Sc 0.93501 0.31499 0.62500 1.00000
Sc10 Sc 0.06499 0.81499 0.87500 1.00000
Sc11 Sc 0.43501 0.18501 0.37500 1.00000
Sc12 Sc 0.56499 0.68501 0.12500 1.00000
S1 S 0.42134 0.42134 0.42134 1.00000
S2 S 0.07866 0.57866 0.92134 1.00000
S3 S 0.57866 0.92134 0.07866 1.00000
S4 S 0.92134 0.07866 0.57866 1.00000
S5 S 0.67134 0.17134 0.32866 1.00000
S6 S 0.82866 0.82866 0.82866 1.00000
S7 S 0.17134 0.32866 0.67134 1.00000
S8 S 0.32866 0.67134 0.17134 1.00000
F1 F 0.48665 0.14958 0.56508 1.00000
F2 F 0.01335 0.85042 0.06508 1.00000
F3 F 0.51335 0.64958 0.93492 1.00000
F4 F 0.98665 0.35042 0.43492 1.00000
F5 F 0.56508 0.48665 0.14958 1.00000
F6 F 0.06508 0.01335 0.85042 1.00000
F7 F 0.93492 0.51335 0.64958 1.00000
F8 F 0.43492 0.98665 0.35042 1.00000
F9 F 0.14958 0.56508 0.48665 1.00000
F10 F 0.85042 0.06508 0.01335 1.00000
F11 F 0.64958 0.93492 0.51335 1.00000
F12 F 0.35042 0.43492 0.98665 1.00000
F13 F 0.39958 0.23665 0.18492 1.00000
F14 F 0.10042 0.76335 0.68492 1.00000
F15 F 0.89958 0.26335 0.81508 1.00000
F16 F 0.60042 0.73665 0.31508 1.00000
F17 F 0.73665 0.31508 0.60042 1.00000
F18 F 0.26335 0.81508 0.89958 1.00000
F19 F 0.76335 0.68492 0.10042 1.00000
F20 F 0.23665 0.18492 0.39958 1.00000
F21 F 0.81508 0.89958 0.26335 1.00000
F22 F 0.31508 0.60042 0.73665 1.00000
F23 F 0.18492 0.39958 0.23665 1.00000
F24 F 0.68492 0.10042 0.76335 1.00000
