Rb3Nb2AsSe11
Alexandria ALEXAlex-ID: agm003242576 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D11_4_spg9
Rb3Nb2AsSe11
2021-12-16 23:30:04.164872
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242576).
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 agm003242576
data_agm003242576
_cell_length_a 10.35784
_cell_length_b 10.35784
_cell_length_c 10.18510
_cell_angle_alpha 83.86685
_cell_angle_beta 83.86685
_cell_angle_gamma 83.91824
_cell_volume 1075.28338
_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 0.51621 0.35387 0.92656 1.00000
Rb2 Rb 0.99441 0.14603 0.02104 1.00000
Rb3 Rb 0.75183 0.89034 0.68482 1.00000
Rb4 Rb 0.35387 0.51621 0.42656 1.00000
Rb5 Rb 0.89034 0.75183 0.18482 1.00000
Rb6 Rb 0.14603 0.99441 0.52104 1.00000
Nb1 Nb 0.79226 0.24905 0.41411 1.00000
Nb2 Nb 0.24905 0.79226 0.91411 1.00000
Nb3 Nb 0.50377 0.90472 0.09849 1.00000
Nb4 Nb 0.90472 0.50377 0.59849 1.00000
As1 As 0.12103 0.45138 0.86315 1.00000
As2 As 0.45138 0.12103 0.36315 1.00000
Se1 Se 0.57872 0.65888 0.15854 1.00000
Se2 Se 0.40175 0.88949 0.71086 1.00000
Se3 Se 0.35833 0.01827 0.89624 1.00000
Se4 Se 0.27705 0.59752 0.75821 1.00000
Se5 Se 0.82256 0.23844 0.66980 1.00000
Se6 Se 0.89811 0.54165 0.85313 1.00000
Se7 Se 0.65888 0.57872 0.65854 1.00000
Se8 Se 0.54165 0.89811 0.35313 1.00000
Se9 Se 0.23844 0.82256 0.16980 1.00000
Se10 Se 0.03687 0.87237 0.85571 1.00000
Se11 Se 0.21841 0.60745 0.10556 1.00000
Se12 Se 0.68643 0.01950 0.01498 1.00000
Se13 Se 0.10296 0.32500 0.67325 1.00000
Se14 Se 0.72173 0.52598 0.43669 1.00000
Se15 Se 0.87237 0.03687 0.35571 1.00000
Se16 Se 0.52598 0.72173 0.93669 1.00000
Se17 Se 0.88949 0.40175 0.21086 1.00000
Se18 Se 0.60745 0.21841 0.60556 1.00000
Se19 Se 0.32500 0.10296 0.17325 1.00000
Se20 Se 0.01827 0.35833 0.39624 1.00000
Se21 Se 0.59752 0.27705 0.25821 1.00000
Se22 Se 0.01950 0.68643 0.51498 1.00000
