K3Al7Se12
Alexandria ALEXAlex-ID: agm008201810 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B7C12_7_spg4
K3Al7Se12
2025-01-30 16:55:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008201810).
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 agm008201810
data_agm008201810
_cell_length_a 9.64358
_cell_length_b 10.13808
_cell_length_c 13.35472
_cell_angle_alpha 89.99785
_cell_angle_beta 90.00008
_cell_angle_gamma 84.50453
_cell_volume 1299.65529
_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 0.03920 0.49378 0.26252 1.00000
K2 K 0.96048 0.50633 0.76260 1.00000
K3 K 0.10856 0.23417 0.01106 1.00000
K4 K 0.89180 0.76569 0.51106 1.00000
K5 K 0.61727 0.15735 0.02277 1.00000
K6 K 0.38289 0.84257 0.52268 1.00000
Al1 Al 0.03268 0.03924 0.28042 1.00000
Al2 Al 0.96734 0.96080 0.78037 1.00000
Al3 Al 0.29471 0.18478 0.76512 1.00000
Al4 Al 0.70526 0.81523 0.26515 1.00000
Al5 Al 0.69741 0.18742 0.37103 1.00000
Al6 Al 0.30262 0.81262 0.87100 1.00000
Al7 Al 0.48835 0.47213 0.77081 1.00000
Al8 Al 0.51159 0.52783 0.27082 1.00000
Al9 Al 0.67555 0.17041 0.66867 1.00000
Al10 Al 0.32440 0.82953 0.16869 1.00000
Al11 Al 0.02232 0.20375 0.53842 1.00000
Al12 Al 0.97767 0.79633 0.03842 1.00000
Al13 Al 0.37325 0.36516 0.52088 1.00000
Al14 Al 0.62672 0.63484 0.02090 1.00000
Se1 Se 0.91622 0.99863 0.95499 1.00000
Se2 Se 0.24670 0.05653 0.19448 1.00000
Se3 Se 0.31235 0.68183 0.30757 1.00000
Se4 Se 0.68753 0.31808 0.80758 1.00000
Se5 Se 0.75337 0.94341 0.69440 1.00000
Se6 Se 0.43182 0.15354 0.61114 1.00000
Se7 Se 0.53425 0.68461 0.84962 1.00000
Se8 Se 0.46575 0.31533 0.34962 1.00000
Se9 Se 0.71918 0.60133 0.33969 1.00000
Se10 Se 0.28066 0.39873 0.83959 1.00000
Se11 Se 0.47829 0.54004 0.59898 1.00000
Se12 Se 0.52170 0.45995 0.09898 1.00000
Se13 Se 0.63942 0.96609 0.39593 1.00000
Se14 Se 0.36077 0.03390 0.89585 1.00000
Se15 Se 0.13978 0.78138 0.73921 1.00000
Se16 Se 0.86024 0.21864 0.23923 1.00000
Se17 Se 0.77637 0.28528 0.52690 1.00000
Se18 Se 0.22361 0.71477 0.02687 1.00000
Se19 Se 0.05019 0.17134 0.72107 1.00000
Se20 Se 0.94977 0.82873 0.22107 1.00000
Se21 Se 0.12396 0.40690 0.50575 1.00000
Se22 Se 0.87601 0.59316 0.00581 1.00000
Se23 Se 0.56813 0.84646 0.11117 1.00000
Se24 Se 0.08386 0.00142 0.45503 1.00000
