K2Mo9Se10
Alexandria ALEXAlex-ID: agm007991858 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B9C10_3_spg148
K(MoSe)3 MoSe2 Mo
2024-09-26 12:11:23.097508
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007991858).
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 agm007991858
data_agm007991858
_cell_length_a 14.02338
_cell_length_b 14.02338
_cell_length_c 14.02338
_cell_angle_alpha 40.01248
_cell_angle_beta 40.01248
_cell_angle_gamma 40.01248
_cell_volume 1027.22770
_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 0.70958 0.70958 0.70958 1.00000
K2 K 0.29042 0.29042 0.29042 1.00000
K3 K 0.57532 0.57532 0.57532 1.00000
K4 K 0.42468 0.42468 0.42468 1.00000
Mo1 Mo 0.68396 0.87403 0.00061 1.00000
Mo2 Mo 0.00061 0.68396 0.87403 1.00000
Mo3 Mo 0.87403 0.00061 0.68396 1.00000
Mo4 Mo 0.31604 0.12597 0.99939 1.00000
Mo5 Mo 0.99939 0.31604 0.12597 1.00000
Mo6 Mo 0.12597 0.99939 0.31604 1.00000
Mo7 Mo 0.08096 0.89756 0.75924 1.00000
Mo8 Mo 0.75924 0.08096 0.89756 1.00000
Mo9 Mo 0.89756 0.75924 0.08096 1.00000
Mo10 Mo 0.91904 0.10244 0.24076 1.00000
Mo11 Mo 0.24076 0.91904 0.10244 1.00000
Mo12 Mo 0.10244 0.24076 0.91904 1.00000
Mo13 Mo 0.19758 0.01313 0.87807 1.00000
Mo14 Mo 0.87807 0.19758 0.01313 1.00000
Mo15 Mo 0.01313 0.87807 0.19758 1.00000
Mo16 Mo 0.80242 0.98687 0.12193 1.00000
Mo17 Mo 0.12193 0.80242 0.98687 1.00000
Mo18 Mo 0.98687 0.12193 0.80242 1.00000
Se1 Se 0.80048 0.80048 0.80048 1.00000
Se2 Se 0.19952 0.19952 0.19952 1.00000
Se3 Se 0.19142 0.81627 0.56454 1.00000
Se4 Se 0.56454 0.19142 0.81627 1.00000
Se5 Se 0.81627 0.56454 0.19142 1.00000
Se6 Se 0.80858 0.18373 0.43546 1.00000
Se7 Se 0.43546 0.80858 0.18373 1.00000
Se8 Se 0.18373 0.43546 0.80858 1.00000
Se9 Se 0.41747 0.05831 0.79015 1.00000
Se10 Se 0.79015 0.41747 0.05831 1.00000
Se11 Se 0.05831 0.79015 0.41747 1.00000
Se12 Se 0.58253 0.94169 0.20985 1.00000
Se13 Se 0.20985 0.58253 0.94169 1.00000
Se14 Se 0.94169 0.20985 0.58253 1.00000
Se15 Se 0.06257 0.32864 0.69522 1.00000
Se16 Se 0.69522 0.06257 0.32864 1.00000
Se17 Se 0.32864 0.69522 0.06257 1.00000
Se18 Se 0.93743 0.67136 0.30478 1.00000
Se19 Se 0.30478 0.93743 0.67136 1.00000
Se20 Se 0.67136 0.30478 0.93743 1.00000
