Cs5Rb2TaAs4
Alexandria ALEXAlex-ID: agm020107835 · 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
CsRb6TaAs4 Cs7TaAs4
2024-10-12 03:08:20.166298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020107835).
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 agm020107835
data_agm020107835
_cell_length_a 9.01128
_cell_length_b 10.98990
_cell_length_c 20.52358
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2032.51191
_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
Cs1 Cs 0.92303 0.25000 0.99189 1.00000
Cs2 Cs 0.07697 0.75000 0.00811 1.00000
Cs3 Cs 0.42303 0.75000 0.50811 1.00000
Cs4 Cs 0.57697 0.25000 0.49189 1.00000
Cs5 Cs 0.22496 0.04005 0.91352 1.00000
Cs6 Cs 0.77504 0.95995 0.08648 1.00000
Cs7 Cs 0.72496 0.95995 0.58648 1.00000
Cs8 Cs 0.77504 0.54005 0.08648 1.00000
Cs9 Cs 0.27504 0.04005 0.41352 1.00000
Cs10 Cs 0.22496 0.45995 0.91352 1.00000
Cs11 Cs 0.27504 0.45995 0.41352 1.00000
Cs12 Cs 0.72496 0.54005 0.58648 1.00000
Cs13 Cs 0.02727 0.04944 0.73767 1.00000
Cs14 Cs 0.97273 0.95056 0.26233 1.00000
Cs15 Cs 0.52727 0.95056 0.76233 1.00000
Cs16 Cs 0.97273 0.54944 0.26233 1.00000
Cs17 Cs 0.47273 0.04944 0.23767 1.00000
Cs18 Cs 0.02727 0.45056 0.73767 1.00000
Cs19 Cs 0.47273 0.45056 0.23767 1.00000
Cs20 Cs 0.52727 0.54944 0.76233 1.00000
Rb1 Rb 0.69843 0.25000 0.83175 1.00000
Rb2 Rb 0.30157 0.75000 0.16825 1.00000
Rb3 Rb 0.19843 0.75000 0.66825 1.00000
Rb4 Rb 0.80157 0.25000 0.33175 1.00000
Rb5 Rb 0.05123 0.25000 0.57069 1.00000
Rb6 Rb 0.94877 0.75000 0.42931 1.00000
Rb7 Rb 0.55123 0.75000 0.92931 1.00000
Rb8 Rb 0.44877 0.25000 0.07069 1.00000
Ta1 Ta 0.42375 0.25000 0.66318 1.00000
Ta2 Ta 0.57625 0.75000 0.33682 1.00000
Ta3 Ta 0.92375 0.75000 0.83682 1.00000
Ta4 Ta 0.07625 0.25000 0.16318 1.00000
As1 As 0.70520 0.25000 0.66212 1.00000
As2 As 0.29480 0.75000 0.33788 1.00000
As3 As 0.20520 0.75000 0.83788 1.00000
As4 As 0.79480 0.25000 0.16212 1.00000
As5 As 0.33725 0.25000 0.77927 1.00000
As6 As 0.66275 0.75000 0.22073 1.00000
As7 As 0.83725 0.75000 0.72073 1.00000
As8 As 0.16275 0.25000 0.27927 1.00000
As9 As 0.33825 0.05742 0.60425 1.00000
As10 As 0.66175 0.94258 0.39575 1.00000
As11 As 0.83825 0.94258 0.89575 1.00000
As12 As 0.66175 0.55742 0.39575 1.00000
As13 As 0.16175 0.05742 0.10425 1.00000
As14 As 0.33825 0.44258 0.60425 1.00000
As15 As 0.16175 0.44258 0.10425 1.00000
As16 As 0.83825 0.55742 0.89575 1.00000
