KAs3PbSe6
Alexandria ALEXAlex-ID: agm010905384 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D6_154_spg14
K3As7Se12 As2Se3 PbSe
2025-02-26 14:56:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010905384).
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 agm010905384
data_agm010905384
_cell_length_a 8.77745
_cell_length_b 25.06756
_cell_length_c 8.73629
_cell_angle_alpha 90.00000
_cell_angle_beta 137.56267
_cell_angle_gamma 90.00000
_cell_volume 1297.09582
_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 0.23308 0.93915 0.83648 1.00000
K2 K 0.76692 0.06085 0.16352 1.00000
K3 K 0.76692 0.43915 0.66352 1.00000
K4 K 0.23308 0.56085 0.33648 1.00000
As1 As 0.47687 0.56916 0.00276 1.00000
As2 As 0.52313 0.43084 0.99724 1.00000
As3 As 0.52313 0.06916 0.49724 1.00000
As4 As 0.47687 0.93084 0.50276 1.00000
As5 As 0.79805 0.65866 0.50566 1.00000
As6 As 0.20195 0.34134 0.49434 1.00000
As7 As 0.20195 0.15866 0.99434 1.00000
As8 As 0.79805 0.84134 0.00566 1.00000
As9 As 0.80312 0.83216 0.42785 1.00000
As10 As 0.19688 0.16784 0.57215 1.00000
As11 As 0.19688 0.33216 0.07215 1.00000
As12 As 0.80312 0.66784 0.92785 1.00000
Pb1 Pb 0.33498 0.74517 0.89513 1.00000
Pb2 Pb 0.66502 0.25483 0.10487 1.00000
Pb3 Pb 0.66502 0.24517 0.60487 1.00000
Pb4 Pb 0.33498 0.75483 0.39513 1.00000
Se1 Se 0.38889 0.49052 0.10831 1.00000
Se2 Se 0.61111 0.50948 0.89169 1.00000
Se3 Se 0.61111 0.99052 0.39169 1.00000
Se4 Se 0.38889 0.00948 0.60831 1.00000
Se5 Se 0.39135 0.65958 0.18504 1.00000
Se6 Se 0.60865 0.34042 0.81496 1.00000
Se7 Se 0.60865 0.15958 0.31496 1.00000
Se8 Se 0.39135 0.84042 0.68504 1.00000
Se9 Se 0.40826 0.83636 0.19944 1.00000
Se10 Se 0.59174 0.16364 0.80056 1.00000
Se11 Se 0.59174 0.33636 0.30056 1.00000
Se12 Se 0.40826 0.66364 0.69944 1.00000
Se13 Se 0.82575 0.74622 0.77765 1.00000
Se14 Se 0.17425 0.25378 0.22235 1.00000
Se15 Se 0.17425 0.24622 0.72235 1.00000
Se16 Se 0.82575 0.75378 0.27765 1.00000
Se17 Se 0.13591 0.41254 0.64118 1.00000
Se18 Se 0.86409 0.58746 0.35882 1.00000
Se19 Se 0.86409 0.91254 0.85882 1.00000
Se20 Se 0.13591 0.08746 0.14118 1.00000
Se21 Se 0.81756 0.59578 0.74205 1.00000
Se22 Se 0.18244 0.40422 0.25795 1.00000
Se23 Se 0.18244 0.09578 0.75795 1.00000
Se24 Se 0.81756 0.90422 0.24205 1.00000
