RbV3SCl7
Alexandria ALEXAlex-ID: agm022064052 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D7_16_spg14
RbV4Cl11 Rb3V2Cl9 V2S3
2025-01-02 02:24:51.791044
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022064052).
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 agm022064052
data_agm022064052
_cell_length_a 6.83621
_cell_length_b 17.76552
_cell_length_c 9.91923
_cell_angle_alpha 90.00000
_cell_angle_beta 100.22842
_cell_angle_gamma 90.00000
_cell_volume 1185.53326
_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
Rb1 Rb 0.71629 0.41653 0.38373 1.00000
Rb2 Rb 0.21629 0.08347 0.38373 1.00000
Rb3 Rb 0.78371 0.91653 0.61627 1.00000
Rb4 Rb 0.28371 0.58347 0.61627 1.00000
V1 V 0.39023 0.83099 0.04819 1.00000
V2 V 0.38570 0.66890 0.04989 1.00000
V3 V 0.11430 0.16890 0.95011 1.00000
V4 V 0.89023 0.66901 0.04819 1.00000
V5 V 0.27876 0.32616 0.62710 1.00000
V6 V 0.72124 0.67384 0.37290 1.00000
V7 V 0.10977 0.33099 0.95181 1.00000
V8 V 0.77876 0.17384 0.62710 1.00000
V9 V 0.60977 0.16901 0.95181 1.00000
V10 V 0.22124 0.82616 0.37290 1.00000
V11 V 0.88570 0.83110 0.04989 1.00000
V12 V 0.61430 0.33110 0.95011 1.00000
S1 S 0.66615 0.74822 0.15783 1.00000
S2 S 0.83385 0.24822 0.84217 1.00000
S3 S 0.16615 0.75178 0.15783 1.00000
S4 S 0.33385 0.25178 0.84217 1.00000
Cl1 Cl 0.49970 0.75007 0.48302 1.00000
Cl2 Cl 0.38817 0.40896 0.04847 1.00000
Cl3 Cl 0.99970 0.74993 0.48302 1.00000
Cl4 Cl 0.56286 0.09802 0.73979 1.00000
Cl5 Cl 0.76936 0.58707 0.55788 1.00000
Cl6 Cl 0.55306 0.40222 0.73823 1.00000
Cl7 Cl 0.26936 0.91293 0.55788 1.00000
Cl8 Cl 0.33796 0.74942 0.85514 1.00000
Cl9 Cl 0.00030 0.25007 0.51698 1.00000
Cl10 Cl 0.23064 0.41293 0.44212 1.00000
Cl11 Cl 0.88817 0.09104 0.04847 1.00000
Cl12 Cl 0.93714 0.59802 0.26021 1.00000
Cl13 Cl 0.50030 0.24993 0.51698 1.00000
Cl14 Cl 0.43714 0.90198 0.26021 1.00000
Cl15 Cl 0.61183 0.59104 0.95153 1.00000
Cl16 Cl 0.11183 0.90896 0.95153 1.00000
Cl17 Cl 0.73064 0.08707 0.44212 1.00000
Cl18 Cl 0.66204 0.25058 0.14486 1.00000
Cl19 Cl 0.94694 0.90222 0.26177 1.00000
Cl20 Cl 0.38532 0.08897 0.04529 1.00000
Cl21 Cl 0.44694 0.59778 0.26177 1.00000
Cl22 Cl 0.83796 0.75058 0.85514 1.00000
Cl23 Cl 0.06286 0.40198 0.73979 1.00000
Cl24 Cl 0.61468 0.91103 0.95471 1.00000
Cl25 Cl 0.11468 0.58897 0.95471 1.00000
Cl26 Cl 0.16204 0.24942 0.14486 1.00000
Cl27 Cl 0.88532 0.41103 0.04529 1.00000
Cl28 Cl 0.05306 0.09778 0.73823 1.00000
