KCrF3
Alexandria ALEXAlex-ID: agm003710554 · 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
ABC3_1475_spg14
KCrF3
2022-04-15 21:08:54.627323
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710554).
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 agm003710554
data_agm003710554
_cell_length_a 5.71927
_cell_length_b 6.80987
_cell_length_c 8.37368
_cell_angle_alpha 98.50642
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 322.54621
_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 0.75453 0.61668 0.17358 1.00000
K2 K 0.24547 0.38332 0.82642 1.00000
K3 K 0.25453 0.38332 0.32642 1.00000
K4 K 0.74547 0.61668 0.67358 1.00000
Cr1 Cr 0.27206 0.91445 0.57274 1.00000
Cr2 Cr 0.72794 0.08555 0.42726 1.00000
Cr3 Cr 0.77206 0.08555 0.92726 1.00000
Cr4 Cr 0.22794 0.91445 0.07274 1.00000
F1 F 0.02177 0.95495 0.32746 1.00000
F2 F 0.97823 0.04505 0.67254 1.00000
F3 F 0.52177 0.04505 0.17254 1.00000
F4 F 0.47823 0.95495 0.82746 1.00000
F5 F 0.57783 0.81573 0.45516 1.00000
F6 F 0.42217 0.18427 0.54484 1.00000
F7 F 0.07783 0.18427 0.04484 1.00000
F8 F 0.92217 0.81573 0.95516 1.00000
F9 F 0.19691 0.63524 0.60407 1.00000
F10 F 0.80309 0.36476 0.39593 1.00000
F11 F 0.69691 0.36476 0.89593 1.00000
F12 F 0.30309 0.63524 0.10407 1.00000
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