Cs6ScAs3
Alexandria ALEXAlex-ID: agm071244482 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_2666_spg212
Cs3As ScAs
2024-08-07 08:30:19.250930
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071244482).
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 agm071244482
data_agm071244482
_cell_length_a 14.91850
_cell_length_b 14.91850
_cell_length_c 14.91850
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3320.28750
_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 0.60465 0.96595 0.70065 1.00000
Cs2 Cs 0.89535 0.03405 0.20065 1.00000
Cs3 Cs 0.39535 0.46595 0.79935 1.00000
Cs4 Cs 0.10465 0.53405 0.29935 1.00000
Cs5 Cs 0.70065 0.60465 0.96595 1.00000
Cs6 Cs 0.20065 0.89535 0.03405 1.00000
Cs7 Cs 0.79935 0.39535 0.46595 1.00000
Cs8 Cs 0.29935 0.10465 0.53405 1.00000
Cs9 Cs 0.96595 0.70065 0.60465 1.00000
Cs10 Cs 0.03405 0.20065 0.89535 1.00000
Cs11 Cs 0.46595 0.79935 0.39535 1.00000
Cs12 Cs 0.53405 0.29935 0.10465 1.00000
Cs13 Cs 0.21595 0.35465 0.04935 1.00000
Cs14 Cs 0.28405 0.64535 0.54935 1.00000
Cs15 Cs 0.71595 0.14535 0.95065 1.00000
Cs16 Cs 0.78405 0.85465 0.45065 1.00000
Cs17 Cs 0.85465 0.45065 0.78405 1.00000
Cs18 Cs 0.14535 0.95065 0.71595 1.00000
Cs19 Cs 0.64535 0.54935 0.28405 1.00000
Cs20 Cs 0.35465 0.04935 0.21595 1.00000
Cs21 Cs 0.95065 0.71595 0.14535 1.00000
Cs22 Cs 0.45065 0.78405 0.85465 1.00000
Cs23 Cs 0.04935 0.21595 0.35465 1.00000
Cs24 Cs 0.54935 0.28405 0.64535 1.00000
Sc1 Sc 0.12500 0.12500 0.12500 1.00000
Sc2 Sc 0.37500 0.87500 0.62500 1.00000
Sc3 Sc 0.87500 0.62500 0.37500 1.00000
Sc4 Sc 0.62500 0.37500 0.87500 1.00000
As1 As 0.12500 0.00297 0.24703 1.00000
As2 As 0.37500 0.99703 0.74703 1.00000
As3 As 0.87500 0.50297 0.25297 1.00000
As4 As 0.62500 0.49703 0.75297 1.00000
As5 As 0.24703 0.12500 0.00297 1.00000
As6 As 0.74703 0.37500 0.99703 1.00000
As7 As 0.25297 0.87500 0.50297 1.00000
As8 As 0.75297 0.62500 0.49703 1.00000
As9 As 0.00297 0.24703 0.12500 1.00000
As10 As 0.99703 0.74703 0.37500 1.00000
As11 As 0.50297 0.25297 0.87500 1.00000
As12 As 0.49703 0.75297 0.62500 1.00000
