RbV12SbS15
Alexandria ALEXAlex-ID: agm021503526 · 空间群: P-6 (#174)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC12D15_1_spg174
Rb(V3S4)4 Rb(V3S4)3 V5S4 Sb
2025-03-07 19:42:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021503526).
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 agm021503526
data_agm021503526
_cell_length_a 9.25137
_cell_length_b 9.25137
_cell_length_c 6.62874
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 491.33054
_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 0.00000 0.00000 0.50000 1.00000
V1 V 0.12777 0.63497 0.50000 1.00000
V2 V 0.12100 0.62513 0.00000 1.00000
V3 V 0.36503 0.49281 0.50000 1.00000
V4 V 0.37487 0.49587 0.00000 1.00000
V5 V 0.50719 0.87223 0.50000 1.00000
V6 V 0.50413 0.87900 0.00000 1.00000
V7 V 0.89177 0.37137 0.22466 1.00000
V8 V 0.89177 0.37137 0.77534 1.00000
V9 V 0.62863 0.52041 0.22466 1.00000
V10 V 0.62863 0.52041 0.77534 1.00000
V11 V 0.47959 0.10823 0.22466 1.00000
V12 V 0.47959 0.10823 0.77534 1.00000
Sb1 Sb 0.66667 0.33333 0.50000 1.00000
S1 S 0.04943 0.35576 0.50000 1.00000
S2 S 0.06737 0.34840 0.00000 1.00000
S3 S 0.64424 0.69368 0.50000 1.00000
S4 S 0.65160 0.71897 0.00000 1.00000
S5 S 0.30632 0.95057 0.50000 1.00000
S6 S 0.28103 0.93263 0.00000 1.00000
S7 S 0.95035 0.64636 0.24448 1.00000
S8 S 0.95035 0.64636 0.75552 1.00000
S9 S 0.35364 0.30399 0.24448 1.00000
S10 S 0.35364 0.30399 0.75552 1.00000
S11 S 0.69601 0.04965 0.24448 1.00000
S12 S 0.69601 0.04965 0.75552 1.00000
S13 S 0.66667 0.33333 0.00000 1.00000
S14 S 0.33333 0.66667 0.25095 1.00000
S15 S 0.33333 0.66667 0.74905 1.00000
