Sb5S14(IF8)3
Alexandria ALEXAlex-ID: agm010143343 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C14D24_0_spg2
Sb2F7 SbS7IF6 Sb(IF3)2 SF4
2025-02-13 04:43:02.558586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010143343).
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 agm010143343
data_agm010143343
_cell_length_a 8.41311
_cell_length_b 9.97704
_cell_length_c 13.33886
_cell_angle_alpha 71.79333
_cell_angle_beta 85.26835
_cell_angle_gamma 86.28377
_cell_volume 1059.05605
_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
Sb1 Sb 0.46837 0.21614 0.65892 1.00000
Sb2 Sb 0.53163 0.78386 0.34108 1.00000
Sb3 Sb 0.00000 0.00000 0.00000 1.00000
Sb4 Sb 0.51345 0.22672 0.99921 1.00000
Sb5 Sb 0.48655 0.77328 0.00079 1.00000
S1 S 0.89539 0.91749 0.69205 1.00000
S2 S 0.74557 0.61253 0.71345 1.00000
S3 S 0.25443 0.38747 0.28655 1.00000
S4 S 0.96685 0.39523 0.13127 1.00000
S5 S 0.03315 0.60477 0.86873 1.00000
S6 S 0.16349 0.19996 0.39559 1.00000
S7 S 0.89951 0.45585 0.70125 1.00000
S8 S 0.88352 0.16556 0.24279 1.00000
S9 S 0.10461 0.08251 0.30795 1.00000
S10 S 0.10049 0.54415 0.29875 1.00000
S11 S 0.83651 0.80004 0.60441 1.00000
S12 S 0.11648 0.83444 0.75721 1.00000
S13 S 0.88753 0.52420 0.20408 1.00000
S14 S 0.11247 0.47580 0.79592 1.00000
I1 I 0.28455 0.77082 0.62836 1.00000
I2 I 0.00000 0.50000 0.50000 1.00000
I3 I 0.71545 0.22918 0.37164 1.00000
F1 F 0.47557 0.26676 0.50513 1.00000
F2 F 0.39902 0.40549 0.65089 1.00000
F3 F 0.25104 0.16677 0.66408 1.00000
F4 F 0.53860 0.02662 0.66633 1.00000
F5 F 0.67031 0.35000 0.90796 1.00000
F6 F 0.31249 0.73567 0.35425 1.00000
F7 F 0.60098 0.59451 0.34911 1.00000
F8 F 0.46140 0.97338 0.33367 1.00000
F9 F 0.53606 0.83341 0.18877 1.00000
F10 F 0.32969 0.65000 0.09204 1.00000
F11 F 0.65047 0.62258 0.02831 1.00000
F12 F 0.99287 0.11783 0.85652 1.00000
F13 F 0.57486 0.26688 0.12429 1.00000
F14 F 0.34953 0.37742 0.97169 1.00000
F15 F 0.22354 0.95431 0.97406 1.00000
F16 F 0.00713 0.88217 0.14348 1.00000
F17 F 0.42514 0.73312 0.87571 1.00000
F18 F 0.46394 0.16659 0.81123 1.00000
F19 F 0.05922 0.15705 0.04201 1.00000
F20 F 0.52443 0.73324 0.49487 1.00000
F21 F 0.68751 0.26433 0.64575 1.00000
F22 F 0.74896 0.83323 0.33592 1.00000
F23 F 0.77646 0.04569 0.02594 1.00000
F24 F 0.94078 0.84295 0.95799 1.00000
