K4CaSe12
Alexandria ALEXAlex-ID: agm099482155 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_1171_spg1
K2Se5 CaSe Se
2025-04-22 05:53:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099482155).
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
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# CIF generated by HEAS from Alexandria entry agm099482155
data_agm099482155
_cell_length_a 5.40925
_cell_length_b 10.28981
_cell_length_c 10.68886
_cell_angle_alpha 96.27001
_cell_angle_beta 82.30301
_cell_angle_gamma 87.51286
_cell_volume 585.03907
_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 0.75945 0.04676 0.02030 1.00000
K2 K 0.95265 0.96453 0.56217 1.00000
K3 K 0.98591 0.54141 0.02838 1.00000
K4 K 0.26073 0.46764 0.41688 1.00000
Ca1 Ca 0.54918 0.71927 0.73744 1.00000
Se1 Se 0.28324 0.97607 0.81103 1.00000
Se2 Se 0.33243 0.04255 0.30831 1.00000
Se3 Se 0.45962 0.41919 0.72269 1.00000
Se4 Se 0.48200 0.35887 0.08320 1.00000
Se5 Se 0.66972 0.78935 0.29959 1.00000
Se6 Se 0.73548 0.65670 0.46793 1.00000
Se7 Se 0.36784 0.26960 0.88721 1.00000
Se8 Se 0.65409 0.19116 0.40891 1.00000
Se9 Se 0.03461 0.77764 0.81182 1.00000
Se10 Se 0.07394 0.83324 0.20519 1.00000
Se11 Se 0.87834 0.48487 0.71688 1.00000
Se12 Se 0.02078 0.21115 0.26205 1.00000
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