K2ScF5
Alexandria ALEXAlex-ID: agm005881024 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_36_spg62
K2ScF5
2023-09-08 11:17:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005881024).
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 agm005881024
data_agm005881024
_cell_length_a 6.52919
_cell_length_b 7.04224
_cell_length_c 10.79264
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00001
_cell_angle_gamma 90.00000
_cell_volume 496.24704
_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 0.45298 0.50409 0.83055 1.00000
K2 K 0.54702 0.49591 0.16945 1.00000
K3 K 0.95298 0.49591 0.66945 1.00000
K4 K 0.54702 0.00409 0.16945 1.00000
K5 K 0.04702 0.50409 0.33055 1.00000
K6 K 0.45298 0.99591 0.83055 1.00000
K7 K 0.04702 0.99591 0.33055 1.00000
K8 K 0.95298 0.00409 0.66945 1.00000
Sc1 Sc 0.44076 0.25000 0.50187 1.00000
Sc2 Sc 0.55924 0.75000 0.49813 1.00000
Sc3 Sc 0.94076 0.75000 0.99813 1.00000
Sc4 Sc 0.05924 0.25000 0.00187 1.00000
F1 F 0.12721 0.25000 0.51871 1.00000
F2 F 0.87279 0.75000 0.48129 1.00000
F3 F 0.62721 0.75000 0.98129 1.00000
F4 F 0.37279 0.25000 0.01871 1.00000
F5 F 0.34860 0.95705 0.56295 1.00000
F6 F 0.65140 0.04295 0.43705 1.00000
F7 F 0.84860 0.04295 0.93705 1.00000
F8 F 0.65140 0.45705 0.43705 1.00000
F9 F 0.15140 0.95705 0.06295 1.00000
F10 F 0.34860 0.54295 0.56295 1.00000
F11 F 0.15140 0.54295 0.06295 1.00000
F12 F 0.84860 0.45705 0.93705 1.00000
F13 F 0.14319 0.25000 0.81859 1.00000
F14 F 0.85681 0.75000 0.18141 1.00000
F15 F 0.64319 0.75000 0.68141 1.00000
F16 F 0.35681 0.25000 0.31859 1.00000
F17 F 0.60025 0.25000 0.66447 1.00000
F18 F 0.39975 0.75000 0.33553 1.00000
F19 F 0.10025 0.75000 0.83553 1.00000
F20 F 0.89975 0.25000 0.16447 1.00000
