Cs6HfSb4Pb
Alexandria ALEXAlex-ID: agm022013344 · 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
ABC4D6_23_spg62
Cs6HfSb4Pb
2024-11-12 10:00:19.277328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022013344).
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 agm022013344
data_agm022013344
_cell_length_a 8.25582
_cell_length_b 12.24894
_cell_length_c 22.33609
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2258.73898
_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 0.25181 0.25000 0.66312 1.00000
Cs2 Cs 0.97333 0.46344 0.25591 1.00000
Cs3 Cs 0.75181 0.75000 0.83688 1.00000
Cs4 Cs 0.08428 0.25000 0.99605 1.00000
Cs5 Cs 0.24819 0.25000 0.16312 1.00000
Cs6 Cs 0.47333 0.96344 0.24409 1.00000
Cs7 Cs 0.19426 0.53616 0.42088 1.00000
Cs8 Cs 0.47333 0.53656 0.24409 1.00000
Cs9 Cs 0.74819 0.75000 0.33688 1.00000
Cs10 Cs 0.02667 0.53656 0.74409 1.00000
Cs11 Cs 0.52667 0.46344 0.75591 1.00000
Cs12 Cs 0.52667 0.03656 0.75591 1.00000
Cs13 Cs 0.80574 0.46384 0.57912 1.00000
Cs14 Cs 0.02667 0.96344 0.74409 1.00000
Cs15 Cs 0.58428 0.75000 0.50395 1.00000
Cs16 Cs 0.30574 0.96384 0.92088 1.00000
Cs17 Cs 0.30574 0.53616 0.92088 1.00000
Cs18 Cs 0.91572 0.75000 0.00395 1.00000
Cs19 Cs 0.80574 0.03616 0.57912 1.00000
Cs20 Cs 0.69426 0.46384 0.07912 1.00000
Cs21 Cs 0.69426 0.03616 0.07912 1.00000
Cs22 Cs 0.41572 0.25000 0.49605 1.00000
Cs23 Cs 0.19426 0.96384 0.42088 1.00000
Cs24 Cs 0.97333 0.03656 0.25591 1.00000
Hf1 Hf 0.58717 0.25000 0.33369 1.00000
Hf2 Hf 0.91283 0.25000 0.83369 1.00000
Hf3 Hf 0.08717 0.75000 0.16631 1.00000
Hf4 Hf 0.41283 0.75000 0.66631 1.00000
Sb1 Sb 0.21177 0.93377 0.10128 1.00000
Sb2 Sb 0.28823 0.93377 0.60128 1.00000
Sb3 Sb 0.21177 0.56623 0.10128 1.00000
Sb4 Sb 0.24447 0.25000 0.33594 1.00000
Sb5 Sb 0.82896 0.25000 0.71131 1.00000
Sb6 Sb 0.17104 0.75000 0.28869 1.00000
Sb7 Sb 0.71177 0.43377 0.39872 1.00000
Sb8 Sb 0.71177 0.06623 0.39872 1.00000
Sb9 Sb 0.78823 0.43377 0.89872 1.00000
Sb10 Sb 0.25553 0.25000 0.83594 1.00000
Sb11 Sb 0.32896 0.75000 0.78869 1.00000
Sb12 Sb 0.78823 0.06623 0.89872 1.00000
Sb13 Sb 0.74447 0.75000 0.16406 1.00000
Sb14 Sb 0.67104 0.25000 0.21131 1.00000
Sb15 Sb 0.75553 0.75000 0.66406 1.00000
Sb16 Sb 0.28823 0.56623 0.60128 1.00000
Pb1 Pb 0.55619 0.25000 0.93021 1.00000
Pb2 Pb 0.44381 0.75000 0.06979 1.00000
Pb3 Pb 0.05619 0.75000 0.56979 1.00000
Pb4 Pb 0.94381 0.25000 0.43021 1.00000
