K2AgPbF5
Alexandria ALEXAlex-ID: agm005152103 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
KAgF2 KPbF3
2023-01-20 14:09:33.246635
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152103).
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 agm005152103
data_agm005152103
_cell_length_a 3.76726
_cell_length_b 7.78296
_cell_length_c 12.30291
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.00578
_cell_volume 350.00250
_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 0.88072 0.76144 0.77051 1.00000
K2 K 0.11252 0.22504 0.69076 1.00000
K3 K 0.11928 0.23856 0.27051 1.00000
K4 K 0.88748 0.77496 0.19076 1.00000
Ag1 Ag 0.51520 0.03039 0.97181 1.00000
Ag2 Ag 0.48480 0.96961 0.47181 1.00000
Pb1 Pb 0.79272 0.58543 0.49675 1.00000
Pb2 Pb 0.20728 0.41457 0.99675 1.00000
F1 F 0.35666 0.71332 0.02950 1.00000
F2 F 0.72378 0.44755 0.86449 1.00000
F3 F 0.50540 0.01080 0.79111 1.00000
F4 F 0.28830 0.57660 0.63138 1.00000
F5 F 0.95551 0.91101 0.57767 1.00000
F6 F 0.64334 0.28668 0.52950 1.00000
F7 F 0.27622 0.55245 0.36449 1.00000
F8 F 0.49460 0.98920 0.29111 1.00000
F9 F 0.71170 0.42340 0.13138 1.00000
F10 F 0.04449 0.08899 0.07767 1.00000
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