K2Rb5ZrAs4
Alexandria ALEXAlex-ID: agm020107485 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5_8_spg62
Rb5As4 Rb3As Rb9(ZrAs3)2 K5ZrAs3
2024-12-10 01:58:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020107485).
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 agm020107485
data_agm020107485
_cell_length_a 8.78764
_cell_length_b 10.75256
_cell_length_c 19.78151
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1869.14813
_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
K1 K 0.19214 0.75000 0.16633 1.00000
K2 K 0.80786 0.25000 0.83367 1.00000
K3 K 0.69214 0.25000 0.33367 1.00000
K4 K 0.30786 0.75000 0.66633 1.00000
K5 K 0.54959 0.75000 0.42984 1.00000
K6 K 0.45041 0.25000 0.57016 1.00000
K7 K 0.04959 0.25000 0.07016 1.00000
K8 K 0.95041 0.75000 0.92984 1.00000
Rb1 Rb 0.42566 0.75000 0.00907 1.00000
Rb2 Rb 0.57434 0.25000 0.99093 1.00000
Rb3 Rb 0.92566 0.25000 0.49093 1.00000
Rb4 Rb 0.07434 0.75000 0.50907 1.00000
Rb5 Rb 0.72866 0.53645 0.08301 1.00000
Rb6 Rb 0.27134 0.46355 0.91699 1.00000
Rb7 Rb 0.22866 0.46355 0.41699 1.00000
Rb8 Rb 0.27134 0.03645 0.91699 1.00000
Rb9 Rb 0.77134 0.53645 0.58301 1.00000
Rb10 Rb 0.72866 0.96355 0.08301 1.00000
Rb11 Rb 0.77134 0.96355 0.58301 1.00000
Rb12 Rb 0.22866 0.03645 0.41699 1.00000
Rb13 Rb 0.52740 0.54865 0.26049 1.00000
Rb14 Rb 0.47260 0.45135 0.73951 1.00000
Rb15 Rb 0.02740 0.45135 0.23951 1.00000
Rb16 Rb 0.47260 0.04865 0.73951 1.00000
Rb17 Rb 0.97260 0.54865 0.76049 1.00000
Rb18 Rb 0.52740 0.95135 0.26049 1.00000
Rb19 Rb 0.97260 0.95135 0.76049 1.00000
Rb20 Rb 0.02740 0.04865 0.23951 1.00000
Zr1 Zr 0.92029 0.75000 0.33672 1.00000
Zr2 Zr 0.07971 0.25000 0.66328 1.00000
Zr3 Zr 0.42029 0.25000 0.16328 1.00000
Zr4 Zr 0.57971 0.75000 0.83672 1.00000
As1 As 0.22242 0.75000 0.33811 1.00000
As2 As 0.77758 0.25000 0.66189 1.00000
As3 As 0.72242 0.25000 0.16189 1.00000
As4 As 0.27758 0.75000 0.83811 1.00000
As5 As 0.82693 0.75000 0.20991 1.00000
As6 As 0.17307 0.25000 0.79009 1.00000
As7 As 0.32693 0.25000 0.29009 1.00000
As8 As 0.67307 0.75000 0.70991 1.00000
As9 As 0.82472 0.54241 0.39922 1.00000
As10 As 0.17528 0.45759 0.60078 1.00000
As11 As 0.32472 0.45759 0.10078 1.00000
As12 As 0.17528 0.04241 0.60078 1.00000
As13 As 0.67528 0.54241 0.89922 1.00000
As14 As 0.82472 0.95759 0.39922 1.00000
As15 As 0.67528 0.95759 0.89922 1.00000
As16 As 0.32472 0.04241 0.10078 1.00000
